# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dcc_5_21_1_01
_database_code_depnum_ccdc_archive 'CCDC 2108513'
loop_
_audit_author_name
_audit_author_address
'Jia Zhang'
;Nankai University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H60 B Co N4 O2'
_chemical_formula_iupac          'C62 H60 B Co N4 O2'
_chemical_formula_weight         962.88

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3509(3)
_cell_length_b                   14.6047(4)
_cell_length_c                   17.9960(5)
_cell_angle_alpha                79.7420(10)
_cell_angle_beta                 86.2130(10)
_cell_angle_gamma                70.5780(10)
_cell_volume                     2524.60(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9556
_cell_measurement_theta_min      2.2962
_cell_measurement_theta_max      26.3197
_cell_measurement_temperature    172.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016

_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      172.(2)

_diffrn_source                   'Fine-focus sealed x-ray tube'
_diffrn_source_type              'Bruker IuS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            46557
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_full        26.38
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             10323
_reflns_number_gt                8977
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0852
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         10323
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+1.5131P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co70 0.06680(2) 0.38217(2) 0.24665(2) 0.01750(6) Uani d . . . 1 . .
O O67 -0.00643(11) 0.27858(8) 0.28134(6) 0.0207(2) Uani d . . . 1 . .
O O68 0.19412(11) 0.32376(8) 0.32594(6) 0.0207(2) Uani d . . . 1 . .
N N63 -0.05087(13) 0.43521(10) 0.16206(7) 0.0217(3) Uani d . . . 1 . .
N N64 0.12735(13) 0.49209(9) 0.21613(7) 0.0205(3) Uani d . . . 1 . .
N N65 0.20670(13) 0.30090(10) 0.18210(7) 0.0198(3) Uani d . . . 1 . .
N N66 -0.06433(14) 0.46071(10) 0.31511(7) 0.0212(3) Uani d . . . 1 . .
C C1 0.51730(17) 0.82889(12) 0.20915(9) 0.0231(3) Uani d . . . 1 . .
C C2 0.64589(17) 0.78766(12) 0.17653(10) 0.0246(4) Uani d . . . 1 . .
H H2 0.656349 0.73836 0.146441 0.03 Uiso calc U . R 1 . .
C C3 0.75889(18) 0.81576(13) 0.18628(11) 0.0297(4) Uani d . . . 1 . .
H H3 0.843924 0.785968 0.162912 0.036 Uiso calc U . R 1 . .
C C4 0.74738(19) 0.88678(14) 0.22981(12) 0.0370(5) Uani d . . . 1 . .
H H4 0.824131 0.906129 0.236856 0.044 Uiso calc U . R 1 . .
C C5 0.6225(2) 0.92951(15) 0.26311(13) 0.0433(5) Uani d . . . 1 . .
H H5 0.61338 0.978472 0.293313 0.052 Uiso calc U . R 1 . .
C C6 0.51025(19) 0.90114(13) 0.25258(12) 0.0340(4) Uani d . . . 1 . .
H H6 0.425453 0.931966 0.275735 0.041 Uiso calc U . R 1 . .
C C7 0.29715(17) 0.89521(12) 0.12542(9) 0.0238(3) Uani d . . . 1 . .
C C8 0.16144(19) 0.95650(13) 0.13091(11) 0.0332(4) Uani d . . . 1 . .
H H8 0.111019 0.946359 0.175897 0.04 Uiso calc U . R 1 . .
C C9 0.0978(2) 1.03188(15) 0.07265(13) 0.0460(5) Uani d . . . 1 . .
H H9 0.005048 1.071181 0.078226 0.055 Uiso calc U . R 1 . .
C C10 0.1686(2) 1.04994(15) 0.00680(12) 0.0449(5) Uani d . . . 1 . .
H H10 0.124363 1.100192 -0.033392 0.054 Uiso calc U . R 1 . .
C C11 0.3046(2) 0.99377(14) 0.00030(11) 0.0380(5) Uani d . . . 1 . .
H H11 0.355621 1.00658 -0.043837 0.046 Uiso calc U . R 1 . .
C C12 0.36587(19) 0.91882(13) 0.05847(10) 0.0310(4) Uani d . . . 1 . .
H H12 0.459445 0.881267 0.052895 0.037 Uiso calc U . R 1 . .
C C13 0.28597(16) 0.78592(11) 0.26526(9) 0.0209(3) Uani d . . . 1 . .
C C14 0.15860(17) 0.77382(12) 0.25734(10) 0.0244(3) Uani d . . . 1 . .
H H14 0.126377 0.780324 0.207822 0.029 Uiso calc U . R 1 . .
C C15 0.07733(18) 0.75281(13) 0.31841(11) 0.0295(4) Uani d . . . 1 . .
H H15 -0.00772 0.74487 0.310075 0.035 Uiso calc U . R 1 . .
C C16 0.12093(19) 0.74351(14) 0.39140(11) 0.0346(4) Uani d . . . 1 . .
H H16 0.065427 0.730623 0.433479 0.041 Uiso calc U . R 1 . .
C C17 0.24600(19) 0.75324(15) 0.40193(11) 0.0357(4) Uani d . . . 1 . .
H H17 0.277655 0.745986 0.451697 0.043 Uiso calc U . R 1 . .
C C18 0.32646(18) 0.77363(13) 0.34028(10) 0.0287(4) Uani d . . . 1 . .
H H18 0.412514 0.779472 0.349404 0.034 Uiso calc U . R 1 . .
C C19 0.43053(16) 0.69748(12) 0.15881(9) 0.0215(3) Uani d . . . 1 . .
C C20 0.39756(18) 0.68215(13) 0.08926(10) 0.0281(4) Uani d . . . 1 . .
H H20 0.347064 0.737194 0.054122 0.034 Uiso calc U . R 1 . .
C C21 0.43651(19) 0.58811(14) 0.06951(11) 0.0348(4) Uani d . . . 1 . .
H H21 0.411749 0.580456 0.021651 0.042 Uiso calc U . R 1 . .
C C22 0.51030(19) 0.50675(13) 0.11877(11) 0.0335(4) Uani d . . . 1 . .
H H22 0.535304 0.442922 0.105581 0.04 Uiso calc U . R 1 . .
C C23 0.54766(19) 0.51913(13) 0.18787(11) 0.0311(4) Uani d . . . 1 . .
H H23 0.600218 0.463894 0.222147 0.037 Uiso calc U . R 1 . .
C C24 0.50785(17) 0.61268(12) 0.20669(10) 0.0265(4) Uani d . . . 1 . .
H H24 0.534236 0.619694 0.254378 0.032 Uiso calc U . R 1 . .
C C25 0.2464(2) 0.18939(15) 0.47496(11) 0.0358(4) Uani d . . . 1 . .
H H25A 0.175641 0.213391 0.436019 0.054 Uiso calc U . R 1 . .
H H25B 0.219394 0.229766 0.515008 0.054 Uiso calc U . R 1 . .
H H25C 0.257163 0.120715 0.496356 0.054 Uiso calc U . R 1 . .
C C26 0.4250(2) 0.13653(14) 0.37451(11) 0.0369(4) Uani d . . . 1 . .
H H26A 0.356201 0.164709 0.334554 0.055 Uiso calc U . R 1 . .
H H26B 0.431073 0.067986 0.393269 0.055 Uiso calc U . R 1 . .
H H26C 0.514217 0.138896 0.354194 0.055 Uiso calc U . R 1 . .
C C27 0.4922(2) 0.14837(15) 0.50150(12) 0.0424(5) Uani d . . . 1 . .
H H27A 0.581948 0.148899 0.480752 0.064 Uiso calc U . R 1 . .
H H27B 0.495388 0.080276 0.519614 0.064 Uiso calc U . R 1 . .
H H27C 0.468695 0.185489 0.543566 0.064 Uiso calc U . R 1 . .
C C28 0.38326(18) 0.19612(13) 0.43962(10) 0.0271(4) Uani d . . . 1 . .
C C29 0.37241(16) 0.30364(12) 0.40970(9) 0.0223(3) Uani d . . . 1 . .
C C30 0.45553(18) 0.34714(14) 0.43684(10) 0.0288(4) Uani d . . . 1 . .
H H30 0.519977 0.308581 0.47481 0.035 Uiso calc U . R 1 . .
C C31 0.45026(19) 0.44481(14) 0.41160(11) 0.0337(4) Uani d . . . 1 . .
H H31 0.507106 0.471958 0.433625 0.04 Uiso calc U . R 1 . .
C C32 0.36291(19) 0.50002(14) 0.35531(10) 0.0306(4) Uani d . . . 1 . .
H H32 0.358184 0.566411 0.338016 0.037 Uiso calc U . R 1 . .
C C33 0.27843(17) 0.45936(12) 0.32200(9) 0.0236(3) Uani d . . . 1 . .
C C34 0.27766(16) 0.36177(12) 0.35113(9) 0.0203(3) Uani d . . . 1 . .
C C35 0.20642(17) 0.51712(12) 0.25645(10) 0.0239(3) Uani d . . . 1 . .
H H35 0.216597 0.57994 0.240308 0.029 Uiso calc U . R 1 . .
C C36 0.09332(19) 0.06308(14) 0.35569(11) 0.0344(4) Uani d . . . 1 . .
H H36A 0.126297 0.020343 0.317435 0.052 Uiso calc U . R 1 . .
H H36B 0.124672 0.025274 0.405632 0.052 Uiso calc U . R 1 . .
H H36C 0.129337 0.118227 0.344473 0.052 Uiso calc U . R 1 . .
C C37 -0.1148(2) 0.01397(15) 0.37829(13) 0.0436(5) Uani d . . . 1 . .
H H37A -0.215179 0.036572 0.377711 0.065 Uiso calc U . R 1 . .
H H37B -0.08262 -0.018919 0.429266 0.065 Uiso calc U . R 1 . .
H H37C -0.078996 -0.032333 0.342729 0.065 Uiso calc U . R 1 . .
C C38 -0.06402(19) 0.10287(13) 0.35498(10) 0.0287(4) Uani d . . . 1 . .
C C39 -0.1182(2) 0.17041(15) 0.41453(11) 0.0401(5) Uani d . . . 1 . .
H H39A -0.082918 0.225912 0.403463 0.06 Uiso calc U . R 1 . .
H H39B -0.087786 0.133109 0.464732 0.06 Uiso calc U . R 1 . .
H H39C -0.218589 0.195252 0.413352 0.06 Uiso calc U . R 1 . .
C C40 -0.11667(17) 0.16040(12) 0.27670(10) 0.0259(4) Uani d . . . 1 . .
C C41 -0.19421(19) 0.12881(14) 0.23379(12) 0.0356(4) Uani d . . . 1 . .
H H41 -0.214684 0.070591 0.254396 0.043 Uiso calc U . R 1 . .
C C42 -0.2447(2) 0.17706(14) 0.16176(12) 0.0405(5) Uani d . . . 1 . .
H H42 -0.295285 0.150729 0.134275 0.049 Uiso calc U . R 1 . .
C C43 -0.22022(19) 0.26190(14) 0.13196(11) 0.0338(4) Uani d . . . 1 . .
H H43 -0.255708 0.296063 0.083754 0.041 Uiso calc U . R 1 . .
C C44 -0.14191(17) 0.29995(12) 0.17236(10) 0.0256(4) Uani d . . . 1 . .
C C45 -0.08615(16) 0.24889(12) 0.24462(9) 0.0225(3) Uani d . . . 1 . .
C C46 -0.12368(17) 0.38973(12) 0.13692(9) 0.0248(4) Uani d . . . 1 . .
H H46 -0.169047 0.419681 0.090226 0.03 Uiso calc U . R 1 . .
C C47 -0.03536(17) 0.52353(12) 0.12015(9) 0.0241(4) Uani d . . . 1 . .
C C48 -0.1105(2) 0.58071(14) 0.05684(10) 0.0331(4) Uani d . . . 1 . .
H H48 -0.181894 0.563435 0.038639 0.04 Uiso calc U . R 1 . .
C C49 -0.0794(2) 0.66326(14) 0.02079(11) 0.0385(5) Uani d . . . 1 . .
H H49 -0.130219 0.702685 -0.022287 0.046 Uiso calc U . R 1 . .
C C50 0.0245(2) 0.68875(13) 0.04683(11) 0.0356(4) Uani d . . . 1 . .
H H50 0.046623 0.744083 0.020464 0.043 Uiso calc U . R 1 . .
C C51 0.09646(19) 0.63451(12) 0.11076(10) 0.0291(4) Uani d . . . 1 . .
H H51 0.167169 0.652622 0.128846 0.035 Uiso calc U . R 1 . .
C C52 0.06419(17) 0.55275(12) 0.14857(9) 0.0233(3) Uani d . . . 1 . .
C C53 0.2917(2) 0.33608(14) 0.13519(12) 0.0383(5) Uani d . . . 1 . .
H H53 0.284061 0.403311 0.131958 0.046 Uiso calc U . R 1 . .
C C54 0.3895(2) 0.27937(16) 0.09142(14) 0.0472(6) Uani d . . . 1 . .
H H54 0.445314 0.30797 0.057543 0.057 Uiso calc U . R 1 . .
C C55 0.40570(19) 0.18065(14) 0.09733(12) 0.0367(4) Uani d . . . 1 . .
H H55 0.474563 0.13964 0.069052 0.044 Uiso calc U . R 1 . .
C C56 0.3195(2) 0.14317(14) 0.14521(11) 0.0366(4) Uani d . . . 1 . .
H H56 0.326259 0.075945 0.149681 0.044 Uiso calc U . R 1 . .
C C57 0.2235(2) 0.20458(13) 0.18648(11) 0.0335(4) Uani d . . . 1 . .
H H57 0.165766 0.177524 0.220015 0.04 Uiso calc U . R 1 . .
C C58 -0.06426(19) 0.42125(13) 0.38876(10) 0.0296(4) Uani d . . . 1 . .
H H58 -0.007536 0.355328 0.404797 0.036 Uiso calc U . R 1 . .
C C59 -0.1437(2) 0.47338(15) 0.44149(11) 0.0413(5) Uani d . . . 1 . .
H H59 -0.142219 0.443333 0.492935 0.05 Uiso calc U . R 1 . .
C C60 -0.2254(2) 0.56943(15) 0.41921(11) 0.0427(5) Uani d . . . 1 . .
H H60 -0.279279 0.606849 0.455108 0.051 Uiso calc U . R 1 . .
C C61 -0.2275(2) 0.61026(14) 0.34388(11) 0.0347(4) Uani d . . . 1 . .
H H61 -0.283693 0.676065 0.326859 0.042 Uiso calc U . R 1 . .
C C62 -0.14663(17) 0.55378(12) 0.29365(10) 0.0269(4) Uani d . . . 1 . .
H H62 -0.149174 0.581849 0.241696 0.032 Uiso calc U . R 1 . .
B B69 0.38079(18) 0.80363(13) 0.19047(10) 0.0206(4) Uani d . . . 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co70 O68 . 1.8889(11) ?
Co70 N64 . 1.8923(13) ?
Co70 N63 . 1.8969(13) ?
Co70 O67 . 1.9019(11) ?
Co70 N66 . 1.9807(13) ?
Co70 N65 . 1.9951(13) ?
O67 C45 . 1.3106(19) ?
O68 C34 . 1.3122(18) ?
N63 C46 . 1.303(2) ?
N63 C47 . 1.426(2) ?
N64 C35 . 1.305(2) ?
N64 C52 . 1.424(2) ?
N65 C53 . 1.341(2) ?
N65 C57 . 1.347(2) ?
N66 C62 . 1.345(2) ?
N66 C58 . 1.348(2) ?
C1 C6 . 1.402(2) ?
C1 C2 . 1.403(2) ?
C1 B69 . 1.643(2) ?
C2 C3 . 1.393(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.378(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.383(3) ?
C4 H4 . 0.95 ?
C5 C6 . 1.391(3) ?
C5 H5 . 0.95 ?
C6 H6 . 0.95 ?
C7 C8 . 1.400(2) ?
C7 C12 . 1.407(2) ?
C7 B69 . 1.648(2) ?
C8 C9 . 1.394(3) ?
C8 H8 . 0.95 ?
C9 C10 . 1.383(3) ?
C9 H9 . 0.95 ?
C10 C11 . 1.383(3) ?
C10 H10 . 0.95 ?
C11 C12 . 1.384(3) ?
C11 H11 . 0.95 ?
C12 H12 . 0.95 ?
C13 C18 . 1.403(2) ?
C13 C14 . 1.407(2) ?
C13 B69 . 1.647(2) ?
C14 C15 . 1.392(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.386(3) ?
C15 H15 . 0.95 ?
C16 C17 . 1.377(3) ?
C16 H16 . 0.95 ?
C17 C18 . 1.392(3) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.393(2) ?
C19 C24 . 1.403(2) ?
C19 B69 . 1.655(2) ?
C20 C21 . 1.401(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.375(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.385(3) ?
C22 H22 . 0.95 ?
C23 C24 . 1.387(2) ?
C23 H23 . 0.95 ?
C24 H24 . 0.95 ?
C25 C28 . 1.540(3) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C28 . 1.537(2) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.538(2) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.536(2) ?
C29 C30 . 1.383(2) ?
C29 C34 . 1.434(2) ?
C30 C31 . 1.402(3) ?
C30 H30 . 0.95 ?
C31 C32 . 1.356(3) ?
C31 H31 . 0.95 ?
C32 C33 . 1.421(2) ?
C32 H32 . 0.95 ?
C33 C35 . 1.415(2) ?
C33 C34 . 1.431(2) ?
C35 H35 . 0.95 ?
C36 C38 . 1.537(3) ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 C38 . 1.539(2) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C40 . 1.537(2) ?
C38 C39 . 1.538(3) ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 C41 . 1.381(2) ?
C40 C45 . 1.444(2) ?
C41 C42 . 1.403(3) ?
C41 H41 . 0.95 ?
C42 C43 . 1.357(3) ?
C42 H42 . 0.95 ?
C43 C44 . 1.420(2) ?
C43 H43 . 0.95 ?
C44 C46 . 1.419(2) ?
C44 C45 . 1.431(2) ?
C46 H46 . 0.95 ?
C47 C52 . 1.395(2) ?
C47 C48 . 1.395(2) ?
C48 C49 . 1.389(3) ?
C48 H48 . 0.95 ?
C49 C50 . 1.382(3) ?
C49 H49 . 0.95 ?
C50 C51 . 1.379(3) ?
C50 H50 . 0.95 ?
C51 C52 . 1.395(2) ?
C51 H51 . 0.95 ?
C53 C54 . 1.379(3) ?
C53 H53 . 0.95 ?
C54 C55 . 1.380(3) ?
C54 H54 . 0.95 ?
C55 C56 . 1.376(3) ?
C55 H55 . 0.95 ?
C56 C57 . 1.375(3) ?
C56 H56 . 0.95 ?
C57 H57 . 0.95 ?
C58 C59 . 1.376(3) ?
C58 H58 . 0.95 ?
C59 C60 . 1.378(3) ?
C59 H59 . 0.95 ?
C60 C61 . 1.379(3) ?
C60 H60 . 0.95 ?
C61 C62 . 1.380(2) ?
C61 H61 . 0.95 ?
C62 H62 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O68 Co70 N64 . . 94.80(5) ?
O68 Co70 N63 . . 175.58(5) ?
N64 Co70 N63 . . 85.24(6) ?
O68 Co70 O67 . . 86.20(5) ?
N64 Co70 O67 . . 175.27(5) ?
N63 Co70 O67 . . 94.12(5) ?
O68 Co70 N66 . . 90.57(5) ?
N64 Co70 N66 . . 87.42(5) ?
N63 Co70 N66 . . 93.84(6) ?
O67 Co70 N66 . . 87.95(5) ?
O68 Co70 N65 . . 86.31(5) ?
N64 Co70 N65 . . 92.29(5) ?
N63 Co70 N65 . . 89.27(5) ?
O67 Co70 N65 . . 92.38(5) ?
N66 Co70 N65 . . 176.84(5) ?
C45 O67 Co70 . . 127.64(10) ?
C34 O68 Co70 . . 127.36(10) ?
C46 N63 C47 . . 121.72(14) ?
C46 N63 Co70 . . 124.40(12) ?
C47 N63 Co70 . . 113.10(11) ?
C35 N64 C52 . . 122.33(14) ?
C35 N64 Co70 . . 124.17(11) ?
C52 N64 Co70 . . 113.06(11) ?
C53 N65 C57 . . 116.43(15) ?
C53 N65 Co70 . . 123.29(12) ?
C57 N65 Co70 . . 120.22(11) ?
C62 N66 C58 . . 117.83(14) ?
C62 N66 Co70 . . 123.90(11) ?
C58 N66 Co70 . . 118.09(11) ?
C6 C1 C2 . . 115.03(15) ?
C6 C1 B69 . . 122.04(15) ?
C2 C1 B69 . . 122.60(14) ?
C3 C2 C1 . . 122.94(16) ?
C3 C2 H2 . . 118.5 ?
C1 C2 H2 . . 118.5 ?
C4 C3 C2 . . 120.01(17) ?
C4 C3 H3 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C3 C4 C5 . . 119.08(17) ?
C3 C4 H4 . . 120.5 ?
C5 C4 H4 . . 120.5 ?
C4 C5 C6 . . 120.33(18) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C5 C6 C1 . . 122.60(17) ?
C5 C6 H6 . . 118.7 ?
C1 C6 H6 . . 118.7 ?
C8 C7 C12 . . 114.88(16) ?
C8 C7 B69 . . 125.96(15) ?
C12 C7 B69 . . 119.12(15) ?
C9 C8 C7 . . 122.26(18) ?
C9 C8 H8 . . 118.9 ?
C7 C8 H8 . . 118.9 ?
C10 C9 C8 . . 120.55(18) ?
C10 C9 H9 . . 119.7 ?
C8 C9 H9 . . 119.7 ?
C9 C10 C11 . . 119.05(18) ?
C9 C10 H10 . . 120.5 ?
C11 C10 H10 . . 120.5 ?
C10 C11 C12 . . 119.61(18) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C11 C12 C7 . . 123.56(17) ?
C11 C12 H12 . . 118.2 ?
C7 C12 H12 . . 118.2 ?
C18 C13 C14 . . 114.50(15) ?
C18 C13 B69 . . 124.81(14) ?
C14 C13 B69 . . 120.49(14) ?
C15 C14 C13 . . 123.33(16) ?
C15 C14 H14 . . 118.3 ?
C13 C14 H14 . . 118.3 ?
C16 C15 C14 . . 119.79(16) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C17 C16 C15 . . 118.92(17) ?
C17 C16 H16 . . 120.5 ?
C15 C16 H16 . . 120.5 ?
C16 C17 C18 . . 120.58(17) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C17 C18 C13 . . 122.85(16) ?
C17 C18 H18 . . 118.6 ?
C13 C18 H18 . . 118.6 ?
C20 C19 C24 . . 115.36(15) ?
C20 C19 B69 . . 126.18(15) ?
C24 C19 B69 . . 118.38(14) ?
C19 C20 C21 . . 122.06(17) ?
C19 C20 H20 . . 119.0 ?
C21 C20 H20 . . 119.0 ?
C22 C21 C20 . . 120.60(17) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
C21 C22 C23 . . 119.10(16) ?
C21 C22 H22 . . 120.4 ?
C23 C22 H22 . . 120.4 ?
C22 C23 C24 . . 119.57(17) ?
C22 C23 H23 . . 120.2 ?
C24 C23 H23 . . 120.2 ?
C23 C24 C19 . . 123.27(17) ?
C23 C24 H24 . . 118.4 ?
C19 C24 H24 . . 118.4 ?
C28 C25 H25A . . 109.5 ?
C28 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C28 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C28 C26 H26A . . 109.5 ?
C28 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C28 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C28 C27 H27A . . 109.5 ?
C28 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C28 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C26 . . 109.22(14) ?
C29 C28 C27 . . 111.79(14) ?
C26 C28 C27 . . 107.74(15) ?
C29 C28 C25 . . 110.83(14) ?
C26 C28 C25 . . 110.41(15) ?
C27 C28 C25 . . 106.79(15) ?
C30 C29 C34 . . 117.65(15) ?
C30 C29 C28 . . 121.36(15) ?
C34 C29 C28 . . 120.97(14) ?
C29 C30 C31 . . 123.84(17) ?
C29 C30 H30 . . 118.1 ?
C31 C30 H30 . . 118.1 ?
C32 C31 C30 . . 119.10(16) ?
C32 C31 H31 . . 120.5 ?
C30 C31 H31 . . 120.5 ?
C31 C32 C33 . . 120.53(16) ?
C31 C32 H32 . . 119.7 ?
C33 C32 H32 . . 119.7 ?
C35 C33 C32 . . 116.35(15) ?
C35 C33 C34 . . 123.27(15) ?
C32 C33 C34 . . 120.18(16) ?
O68 C34 C33 . . 122.37(14) ?
O68 C34 C29 . . 119.15(14) ?
C33 C34 C29 . . 118.48(14) ?
N64 C35 C33 . . 126.03(15) ?
N64 C35 H35 . . 117.0 ?
C33 C35 H35 . . 117.0 ?
C38 C36 H36A . . 109.5 ?
C38 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C38 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C38 C37 H37A . . 109.5 ?
C38 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C38 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C36 C38 C40 . . 110.78(14) ?
C36 C38 C39 . . 110.43(16) ?
C40 C38 C39 . . 109.37(15) ?
C36 C38 C37 . . 107.21(15) ?
C40 C38 C37 . . 111.96(15) ?
C39 C38 C37 . . 107.02(15) ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C41 C40 C45 . . 117.24(16) ?
C41 C40 C38 . . 121.19(16) ?
C45 C40 C38 . . 121.57(14) ?
C40 C41 C42 . . 124.30(18) ?
C40 C41 H41 . . 117.8 ?
C42 C41 H41 . . 117.8 ?
C43 C42 C41 . . 119.01(17) ?
C43 C42 H42 . . 120.5 ?
C41 C42 H42 . . 120.5 ?
C42 C43 C44 . . 120.43(18) ?
C42 C43 H43 . . 119.8 ?
C44 C43 H43 . . 119.8 ?
C46 C44 C43 . . 116.15(16) ?
C46 C44 C45 . . 123.25(15) ?
C43 C44 C45 . . 120.60(16) ?
O67 C45 C44 . . 122.21(15) ?
O67 C45 C40 . . 119.42(15) ?
C44 C45 C40 . . 118.36(14) ?
N63 C46 C44 . . 126.47(15) ?
N63 C46 H46 . . 116.8 ?
C44 C46 H46 . . 116.8 ?
C52 C47 C48 . . 119.78(16) ?
C52 C47 N63 . . 114.00(14) ?
C48 C47 N63 . . 126.21(16) ?
C49 C48 C47 . . 119.06(18) ?
C49 C48 H48 . . 120.5 ?
C47 C48 H48 . . 120.5 ?
C50 C49 C48 . . 120.81(18) ?
C50 C49 H49 . . 119.6 ?
C48 C49 H49 . . 119.6 ?
C51 C50 C49 . . 120.55(17) ?
C51 C50 H50 . . 119.7 ?
C49 C50 H50 . . 119.7 ?
C50 C51 C52 . . 119.25(18) ?
C50 C51 H51 . . 120.4 ?
C52 C51 H51 . . 120.4 ?
C47 C52 C51 . . 120.38(16) ?
C47 C52 N64 . . 114.49(14) ?
C51 C52 N64 . . 125.12(16) ?
N65 C53 C54 . . 123.16(17) ?
N65 C53 H53 . . 118.4 ?
C54 C53 H53 . . 118.4 ?
C53 C54 C55 . . 119.35(19) ?
C53 C54 H54 . . 120.3 ?
C55 C54 H54 . . 120.3 ?
C56 C55 C54 . . 118.30(17) ?
C56 C55 H55 . . 120.8 ?
C54 C55 H55 . . 120.8 ?
C57 C56 C55 . . 118.93(17) ?
C57 C56 H56 . . 120.5 ?
C55 C56 H56 . . 120.5 ?
N65 C57 C56 . . 123.77(17) ?
N65 C57 H57 . . 118.1 ?
C56 C57 H57 . . 118.1 ?
N66 C58 C59 . . 122.13(17) ?
N66 C58 H58 . . 118.9 ?
C59 C58 H58 . . 118.9 ?
C58 C59 C60 . . 119.59(18) ?
C58 C59 H59 . . 120.2 ?
C60 C59 H59 . . 120.2 ?
C59 C60 C61 . . 118.82(18) ?
C59 C60 H60 . . 120.6 ?
C61 C60 H60 . . 120.6 ?
C60 C61 C62 . . 118.79(18) ?
C60 C61 H61 . . 120.6 ?
C62 C61 H61 . . 120.6 ?
N66 C62 C61 . . 122.81(16) ?
N66 C62 H62 . . 118.6 ?
C61 C62 H62 . . 118.6 ?
C1 B69 C13 . . 113.88(13) ?
C1 B69 C7 . . 105.57(13) ?
C13 B69 C7 . . 113.01(13) ?
C1 B69 C19 . . 108.73(13) ?
C13 B69 C19 . . 104.28(13) ?
C7 B69 C19 . . 111.44(13) ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp2334
_database_code_depnum_ccdc_archive 'CCDC 2108515'
loop_
_audit_author_name
_audit_author_address
'Jia Zhang'
;Nankai University
China
;
_audit_update_record             
;
2022-11-20 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C31 H35 Co N2 O3'
_chemical_formula_sum            'C31 H35 Co N2 O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         542.54

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.39220(10)
_cell_length_b                   16.0308(2)
_cell_length_c                   27.8061(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.7650(10)
_cell_angle_gamma                90
_cell_volume                     5459.36(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      4.5890
_cell_measurement_theta_max      79.4150
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288

_exptl_absorpt_coefficient_mu    5.197
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_T_max  0.42

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 10.0000

_diffrn_reflns_number            13893
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_theta_min         4.63
_diffrn_reflns_theta_max         70.05
_diffrn_reflns_theta_full        70.05
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             5077
_reflns_number_gt                4836
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0901
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_number_reflns         5077
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+2.9010P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.419
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.33109(2) 0.55130(2) 0.30973(2) 0.01310(9) Uani d . . . 1 . .
C C1 0.36577(11) 0.72371(9) 0.33737(5) 0.0148(3) Uani d . . . 1 . .
N N1 0.36596(10) 0.60716(8) 0.25480(4) 0.0154(3) Uani d . . . 1 . .
O O1 0.34671(9) 0.64638(6) 0.34891(4) 0.0157(2) Uani d . . . 1 . .
O O2 0.31216(9) 0.49508(6) 0.36693(4) 0.0166(2) Uani d . . . 1 . .
C C2 0.38122(12) 0.78604(10) 0.37497(6) 0.0169(3) Uani d . . . 1 . .
N N2 0.34696(11) 0.45369(8) 0.27462(5) 0.0156(3) Uani d . . . 1 . .
C C3 0.39802(13) 0.86742(10) 0.36122(6) 0.0197(3) Uani d . . . 1 . .
H H3 0.407174 0.908379 0.385186 0.024 Uiso calc U . R 1 . .
O O3 0.13697(9) 0.69543(7) 0.26075(4) 0.0233(3) Uani d . . . 1 . .
C C7 0.37399(12) 0.68835(10) 0.25047(5) 0.0162(3) Uani d . . . 1 . .
H H7 0.380315 0.709061 0.219785 0.019 Uiso calc U . R 1 . .
C C6 0.37387(12) 0.74736(9) 0.28856(5) 0.0163(3) Uani d . . . 1 . .
C C5 0.38996(12) 0.83246(10) 0.27712(6) 0.0183(3) Uani d . . . 1 . .
H H5 0.392318 0.84807 0.245085 0.022 Uiso calc U . R 1 . .
C C4 0.40194(13) 0.89127(10) 0.31297(6) 0.0210(3) Uani d . . . 1 . .
H H4 0.412662 0.946902 0.305475 0.025 Uiso calc U . R 1 . .
C C8 0.37626(13) 0.55313(9) 0.21523(6) 0.0162(3) Uani d . . . 1 . .
C C9 0.39825(13) 0.57668(11) 0.16927(6) 0.0209(3) Uani d . . . 1 . .
H H9 0.406442 0.632702 0.16193 0.025 Uiso calc U . R 1 . .
C C10 0.40771(14) 0.51591(11) 0.13483(6) 0.0236(3) Uani d . . . 1 . .
H H10 0.422553 0.53128 0.104252 0.028 Uiso calc U . R 1 . .
C C11 0.39517(14) 0.43164(11) 0.14558(6) 0.0230(3) Uani d . . . 1 . .
H H11 0.401122 0.391383 0.122047 0.028 Uiso calc U . R 1 . .
C C12 0.37393(13) 0.40770(10) 0.19104(6) 0.0198(3) Uani d . . . 1 . .
H H12 0.365038 0.351624 0.198056 0.024 Uiso calc U . R 1 . .
C C13 0.36600(12) 0.46845(10) 0.22624(5) 0.0167(3) Uani d . . . 1 . .
C C14 0.34366(12) 0.37739(10) 0.29124(6) 0.0170(3) Uani d . . . 1 . .
H H14 0.357287 0.334291 0.270592 0.02 Uiso calc U . R 1 . .
C C15 0.32106(13) 0.35493(9) 0.33806(6) 0.0172(3) Uani d . . . 1 . .
C C16 0.31747(13) 0.26797(10) 0.34788(6) 0.0200(3) Uani d . . . 1 . .
H H16 0.329129 0.229631 0.324098 0.024 Uiso calc U . R 1 . .
C C17 0.29699(14) 0.24067(10) 0.39203(6) 0.0227(3) Uani d . . . 1 . .
H H17 0.295259 0.183855 0.398644 0.027 Uiso calc U . R 1 . .
C C18 0.27849(13) 0.29944(10) 0.42750(6) 0.0189(3) Uani d . . . 1 . .
H H18 0.26483 0.279803 0.457469 0.023 Uiso calc U . R 1 . .
C C19 0.27951(12) 0.38495(9) 0.42022(5) 0.0162(3) Uani d . . . 1 . .
C C20 0.30427(12) 0.41486(10) 0.37419(5) 0.0158(3) Uani d . . . 1 . .
C C21 0.38526(13) 0.76211(9) 0.42849(6) 0.0182(3) Uani d . . . 1 . .
C C22 0.39793(15) 0.83865(10) 0.46214(6) 0.0242(3) Uani d . . . 1 . .
H H22A 0.464193 0.867506 0.458682 0.036 Uiso calc U . R 1 . .
H H22B 0.400664 0.820907 0.49528 0.036 Uiso calc U . R 1 . .
H H22C 0.336848 0.875358 0.453489 0.036 Uiso calc U . R 1 . .
C C23 0.48476(14) 0.70525(10) 0.44352(6) 0.0221(3) Uani d . . . 1 . .
H H23A 0.477379 0.655651 0.423949 0.033 Uiso calc U . R 1 . .
H H23B 0.488885 0.690377 0.477191 0.033 Uiso calc U . R 1 . .
H H23C 0.550095 0.734275 0.43879 0.033 Uiso calc U . R 1 . .
C C24 0.28023(13) 0.71704(10) 0.43717(6) 0.0215(3) Uani d . . . 1 . .
H H24A 0.218596 0.752975 0.427907 0.032 Uiso calc U . R 1 . .
H H24B 0.285249 0.703041 0.471007 0.032 Uiso calc U . R 1 . .
H H24C 0.271345 0.666994 0.418013 0.032 Uiso calc U . R 1 . .
C C25 0.25480(13) 0.44598(9) 0.45947(6) 0.0162(3) Uani d . . . 1 . .
C C26 0.35561(14) 0.50036(10) 0.47611(6) 0.0222(3) Uani d . . . 1 . .
H H26A 0.375524 0.529591 0.448641 0.033 Uiso calc U . R 1 . .
H H26B 0.415204 0.465588 0.490214 0.033 Uiso calc U . R 1 . .
H H26C 0.339108 0.539887 0.49989 0.033 Uiso calc U . R 1 . .
C C27 0.22691(14) 0.40144(10) 0.50490(6) 0.0215(3) Uani d . . . 1 . .
H H27A 0.164515 0.366146 0.495914 0.032 Uiso calc U . R 1 . .
H H27B 0.210772 0.442129 0.528115 0.032 Uiso calc U . R 1 . .
H H27C 0.288019 0.368203 0.519064 0.032 Uiso calc U . R 1 . .
C C28 0.15615(13) 0.50001(9) 0.43882(6) 0.0202(3) Uani d . . . 1 . .
H H28A 0.172698 0.530723 0.411216 0.03 Uiso calc U . R 1 . .
H H28B 0.140111 0.538232 0.463352 0.03 Uiso calc U . R 1 . .
H H28C 0.094012 0.464831 0.428987 0.03 Uiso calc U . R 1 . .
C C29 0.17310(14) 0.55500(9) 0.28338(6) 0.0195(3) Uani d . . . 1 . .
H H29A 0.162285 0.54114 0.249022 0.023 Uiso calc U . R 1 . .
H H29B 0.13422 0.514295 0.300047 0.023 Uiso calc U . R 1 . .
C C30 0.12949(12) 0.63980(10) 0.29022(6) 0.0177(3) Uani d . . . 1 . .
C C31 0.07177(14) 0.65509(11) 0.33315(6) 0.0244(4) Uani d . . . 1 . .
H H31A 0.059805 0.713862 0.336372 0.037 Uiso calc U . R 1 . .
H H31B 0.115778 0.634609 0.362152 0.037 Uiso calc U . R 1 . .
H H31C 0.002839 0.626585 0.328356 0.037 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O1 . 1.8663(10) ?
Co1 N2 . 1.8705(13) ?
Co1 O2 . 1.8736(10) ?
Co1 N1 . 1.8770(12) ?
Co1 C29 . 1.9840(17) ?
C1 O1 . 1.3110(18) ?
C1 C6 . 1.427(2) ?
C1 C2 . 1.438(2) ?
N1 C7 . 1.312(2) ?
N1 C8 . 1.4212(19) ?
O2 C20 . 1.3078(19) ?
C2 C3 . 1.384(2) ?
C2 C21 . 1.530(2) ?
N2 C14 . 1.310(2) ?
N2 C13 . 1.4208(19) ?
C3 C4 . 1.403(2) ?
C3 H3 . 0.93 ?
O3 C30 . 1.2243(19) ?
C7 C6 . 1.420(2) ?
C7 H7 . 0.93 ?
C6 C5 . 1.422(2) ?
C5 C4 . 1.364(2) ?
C5 H5 . 0.93 ?
C4 H4 . 0.93 ?
C8 C9 . 1.398(2) ?
C8 C13 . 1.402(2) ?
C9 C10 . 1.384(2) ?
C9 H9 . 0.93 ?
C10 C11 . 1.397(2) ?
C10 H10 . 0.93 ?
C11 C12 . 1.384(2) ?
C11 H11 . 0.93 ?
C12 C13 . 1.395(2) ?
C12 H12 . 0.93 ?
C14 C15 . 1.419(2) ?
C14 H14 . 0.93 ?
C15 C16 . 1.423(2) ?
C15 C20 . 1.428(2) ?
C16 C17 . 1.363(2) ?
C16 H16 . 0.93 ?
C17 C18 . 1.408(2) ?
C17 H17 . 0.93 ?
C18 C19 . 1.386(2) ?
C18 H18 . 0.93 ?
C19 C20 . 1.443(2) ?
C19 C25 . 1.531(2) ?
C21 C22 . 1.537(2) ?
C21 C23 . 1.539(2) ?
C21 C24 . 1.540(2) ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
C23 H23A . 0.96 ?
C23 H23B . 0.96 ?
C23 H23C . 0.96 ?
C24 H24A . 0.96 ?
C24 H24B . 0.96 ?
C24 H24C . 0.96 ?
C25 C27 . 1.535(2) ?
C25 C26 . 1.536(2) ?
C25 C28 . 1.536(2) ?
C26 H26A . 0.96 ?
C26 H26B . 0.96 ?
C26 H26C . 0.96 ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C29 C30 . 1.486(2) ?
C29 H29A . 0.97 ?
C29 H29B . 0.97 ?
C30 C31 . 1.502(2) ?
C31 H31A . 0.96 ?
C31 H31B . 0.96 ?
C31 H31C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Co1 N2 . . 167.97(5) ?
O1 Co1 O2 . . 84.99(4) ?
N2 Co1 O2 . . 94.44(5) ?
O1 Co1 N1 . . 93.97(5) ?
N2 Co1 N1 . . 85.34(6) ?
O2 Co1 N1 . . 173.95(5) ?
O1 Co1 C29 . . 101.53(6) ?
N2 Co1 C29 . . 90.49(6) ?
O2 Co1 C29 . . 94.81(6) ?
N1 Co1 C29 . . 91.25(6) ?
O1 C1 C6 . . 121.68(13) ?
O1 C1 C2 . . 119.22(13) ?
C6 C1 C2 . . 119.08(13) ?
C7 N1 C8 . . 121.10(12) ?
C7 N1 Co1 . . 125.29(10) ?
C8 N1 Co1 . . 113.48(10) ?
C1 O1 Co1 . . 129.49(9) ?
C20 O2 Co1 . . 128.76(9) ?
C3 C2 C1 . . 117.59(14) ?
C3 C2 C21 . . 121.39(14) ?
C1 C2 C21 . . 120.92(13) ?
C14 N2 C13 . . 120.52(13) ?
C14 N2 Co1 . . 125.84(11) ?
C13 N2 Co1 . . 113.63(10) ?
C2 C3 C4 . . 123.33(15) ?
C2 C3 H3 . . 118.3 ?
C4 C3 H3 . . 118.3 ?
N1 C7 C6 . . 125.70(14) ?
N1 C7 H7 . . 117.1 ?
C6 C7 H7 . . 117.2 ?
C7 C6 C5 . . 117.13(14) ?
C7 C6 C1 . . 122.72(14) ?
C5 C6 C1 . . 120.01(14) ?
C4 C5 C6 . . 120.21(14) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C5 C4 C3 . . 119.67(14) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
C9 C8 C13 . . 119.85(14) ?
C9 C8 N1 . . 126.58(14) ?
C13 C8 N1 . . 113.53(13) ?
C10 C9 C8 . . 119.43(15) ?
C10 C9 H9 . . 120.3 ?
C8 C9 H9 . . 120.3 ?
C9 C10 C11 . . 120.56(15) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C12 C11 C10 . . 120.42(15) ?
C12 C11 H11 . . 119.8 ?
C10 C11 H11 . . 119.8 ?
C11 C12 C13 . . 119.39(15) ?
C11 C12 H12 . . 120.3 ?
C13 C12 H12 . . 120.3 ?
C12 C13 C8 . . 120.30(14) ?
C12 C13 N2 . . 126.01(14) ?
C8 C13 N2 . . 113.69(13) ?
N2 C14 C15 . . 125.54(14) ?
N2 C14 H14 . . 117.2 ?
C15 C14 H14 . . 117.2 ?
C14 C15 C16 . . 116.16(14) ?
C14 C15 C20 . . 123.03(14) ?
C16 C15 C20 . . 120.80(14) ?
C17 C16 C15 . . 120.20(14) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C16 C17 C18 . . 119.25(14) ?
C16 C17 H17 . . 120.4 ?
C18 C17 H17 . . 120.4 ?
C19 C18 C17 . . 123.60(14) ?
C19 C18 H18 . . 118.2 ?
C17 C18 H18 . . 118.2 ?
C18 C19 C20 . . 117.78(14) ?
C18 C19 C25 . . 121.37(13) ?
C20 C19 C25 . . 120.85(13) ?
O2 C20 C15 . . 122.05(13) ?
O2 C20 C19 . . 119.65(13) ?
C15 C20 C19 . . 118.30(13) ?
C2 C21 C22 . . 112.16(13) ?
C2 C21 C23 . . 108.59(12) ?
C22 C21 C23 . . 107.71(13) ?
C2 C21 C24 . . 111.53(13) ?
C22 C21 C24 . . 106.83(12) ?
C23 C21 C24 . . 109.94(13) ?
C21 C22 H22A . . 109.5 ?
C21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C19 C25 C27 . . 112.57(12) ?
C19 C25 C26 . . 109.61(13) ?
C27 C25 C26 . . 106.91(13) ?
C19 C25 C28 . . 109.14(13) ?
C27 C25 C28 . . 107.68(13) ?
C26 C25 C28 . . 110.92(12) ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C25 C27 H27A . . 109.5 ?
C25 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C25 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 C28 H28A . . 109.5 ?
C25 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C25 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 Co1 . . 109.74(11) ?
C30 C29 H29A . . 109.7 ?
Co1 C29 H29A . . 109.7 ?
C30 C29 H29B . . 109.7 ?
Co1 C29 H29B . . 109.7 ?
H29A C29 H29B . . 108.2 ?
O3 C30 C29 . . 120.96(14) ?
O3 C30 C31 . . 120.46(14) ?
C29 C30 C31 . . 118.53(14) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_news
_database_code_depnum_ccdc_archive 'CCDC 2108514'
loop_
_audit_author_name
_audit_author_address
'Jia Zhang'
;Nankai University
China
;
_audit_update_record             
;
2022-11-21 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2020-12-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C56 H65 Co2 N4 O7, C7 H7 O3 S, 2(H2 O)'
_chemical_formula_sum            ' C63 H76 Co2 N4 O12 S'
_chemical_formula_weight         1231.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5798(2)
_cell_length_b                   13.6960(2)
_cell_length_c                   34.2286(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.1390(10)
_cell_angle_gamma                90
_cell_volume                     5822.49(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.9220
_cell_measurement_theta_min      4.7810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.346
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_correction_T_min  0.55317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27596
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.508
_diffrn_reflns_theta_min         4.155
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9879
_reflns_number_total             12230
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         12230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0833P)²+6.7715P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1509
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.15445(4) 0.81508(3) 0.08083(2) 0.01571(12) Uani 1 1 d . . . . .
Co1 Co 0.44806(4) 0.80831(3) 0.08012(2) 0.01604(12) Uani 1 1 d . . . . .
S3 S -0.19205(6) 0.63057(7) 0.07680(2) 0.0340(2) Uani 1 1 d . . . . .
O8 O 0.15279(17) 0.70065(14) 0.11115(6) 0.0201(4) Uani 1 1 d . . . . .
O3 O 0.30745(17) 0.81808(16) 0.09370(7) 0.0236(5) Uani 1 1 d . . . . .
O5 O 0.59417(18) 0.80501(18) 0.06900(7) 0.0232(4) Uani 1 1 d . . . . .
O4 O -0.00195(18) 0.81598(16) 0.07101(7) 0.0229(5) Uani 1 1 d . . . . .
O6 O 0.47573(17) 0.93773(14) 0.09820(6) 0.0209(4) Uani 1 1 d . . . . .
O9 O 0.14700(17) 0.88052(14) 0.12895(6) 0.0213(4) Uani 1 1 d . . . . .
O7 O 0.49681(16) 0.77057(14) 0.13341(6) 0.0196(4) Uani 1 1 d . . . . .
N8 N 0.40260(19) 0.84477(18) 0.02669(7) 0.0192(5) Uani 1 1 d . . . . .
N9 N 0.4282(2) 0.67836(18) 0.06122(7) 0.0192(5) Uani 1 1 d . . . . .
N10 N 0.15233(19) 0.93034(17) 0.05035(7) 0.0183(5) Uani 1 1 d . . . . .
C11 C 0.1620(2) 1.0184(2) 0.06503(9) 0.0191(6) Uani 1 1 d . . . . .
N12 N 0.15295(19) 0.74917(18) 0.03228(7) 0.0192(5) Uani 1 1 d . . . . .
C13 C 0.4429(2) 1.0181(2) 0.07956(8) 0.0194(6) Uani 1 1 d . . . . .
C14 C 0.4391(2) 0.6001(2) 0.08312(9) 0.0213(6) Uani 1 1 d . . . . .
C15 C 0.3913(2) 0.7638(2) 0.00059(8) 0.0207(6) Uani 1 1 d . . . . .
C16 C 0.1592(2) 0.6547(2) 0.02863(9) 0.0208(6) Uani 1 1 d . . . . .
C17 C 0.3877(2) 0.9340(2) 0.01441(9) 0.0215(6) Uani 1 1 d . . . . .
C18 C 0.1368(2) 0.8131(2) -0.00094(9) 0.0200(6) Uani 1 1 d . . . . .
C19 C 0.1697(2) 0.6113(2) 0.10027(9) 0.0184(6) Uani 1 1 d . . . . .
C20 C 0.5112(2) 0.6818(2) 0.14749(8) 0.0190(6) Uani 1 1 d . . . . .
C21 C 0.3613(3) 0.6835(3) -0.06265(10) 0.0290(7) Uani 1 1 d . . . . .
C22 C 0.1189(3) 0.7852(2) -0.04041(9) 0.0252(6) Uani 1 1 d . . . . .
C23 C 0.4043(2) 0.6729(2) 0.01937(9) 0.0208(6) Uani 1 1 d . . . . .
C24 C 0.4775(2) 0.5969(2) 0.12449(9) 0.0202(6) Uani 1 1 d . . . . .
C25 C 0.5635(2) 0.6689(2) 0.18776(9) 0.0214(6) Uani 1 1 d . . . . .
C26 C 0.3650(2) 1.1084(2) 0.01899(9) 0.0237(6) Uani 1 1 d . . . . .
C27 C 0.1453(2) 0.9749(2) 0.13501(8) 0.0187(6) Uani 1 1 d . . . . .
C28 C 0.3992(2) 1.0195(2) 0.03837(9) 0.0204(6) Uani 1 1 d . . . . .
C29 C 0.1545(3) 1.1777(2) 0.15067(10) 0.0255(6) Uani 1 1 d . . . . .
C30 C 0.1379(2) 0.9122(2) 0.00921(8) 0.0198(6) Uani 1 1 d . . . . .
C31 C 0.1725(2) 0.5856(2) 0.05997(9) 0.0200(6) Uani 1 1 d . . . . .
O32 O -0.1503(3) 0.7112(2) 0.10182(8) 0.0563(9) Uani 1 1 d . . . . .
C33 C 0.4872(2) 0.5033(2) 0.14184(10) 0.0235(6) Uani 1 1 d . . . . .
C34 C 0.1848(2) 0.5360(2) 0.12998(9) 0.0216(6) Uani 1 1 d . . . . .
C35 C 0.3958(3) 0.5872(2) -0.00285(9) 0.0247(6) Uani 1 1 d . . . . .
C36 C 0.3704(3) 0.7692(3) -0.04079(9) 0.0260(6) Uani 1 1 d . . . . .
C37 C 0.1222(2) 0.9837(2) -0.02034(9) 0.0220(6) Uani 1 1 d . . . . .
C38 C 0.1066(3) 0.9550(2) -0.05954(9) 0.0242(6) Uani 1 1 d . . . . .
O39 O -0.1366(3) 0.6178(3) 0.04354(8) 0.0705(11) Uani 1 1 d . . . . .
C40 C 0.1249(2) 1.0107(2) 0.17259(8) 0.0200(6) Uani 1 1 d . . . . .
C41 C 0.1308(3) 1.1102(2) 0.17902(9) 0.0238(6) Uani 1 1 d . . . . .
C42 C 0.5318(3) 0.4918(2) 0.18073(9) 0.0244(6) Uani 1 1 d . . . . .
C43 C 0.2053(3) 0.4425(2) 0.11758(10) 0.0248(6) Uani 1 1 d . . . . .
C45 C -0.1295(3) 0.3569(3) 0.15281(11) 0.0347(8) Uani 1 1 d . . . . .
C46 C 0.5037(3) 1.1135(2) 0.14419(9) 0.0265(7) Uani 1 1 d . . . . .
C47 C 0.2068(3) 0.4167(2) 0.07790(10) 0.0270(7) Uani 1 1 d . . . . .
C48 C -0.0689(3) 0.3762(3) 0.12304(11) 0.0333(8) Uani 1 1 d . . . . .
C49 C 0.4138(3) 1.1931(2) 0.08023(10) 0.0265(7) Uani 1 1 d . . . . .
C50 C -0.1093(4) 0.2676(3) 0.17833(14) 0.0432(9) Uani 1 1 d . . . . .
O51 O -0.3075(2) 0.63614(19) 0.06556(11) 0.0572(9) Uani 1 1 d . . . . .
C52 C 0.3741(3) 0.5935(3) -0.04390(9) 0.0272(7) Uani 1 1 d . . . . .
C53 C 0.1674(2) 1.1451(2) 0.11427(9) 0.0226(6) Uani 1 1 d . . . . .
C54 C 0.5709(3) 0.5746(2) 0.20278(9) 0.0247(6) Uani 1 1 d . . . . .
C55 C 0.1615(2) 1.0438(2) 0.10531(8) 0.0184(6) Uani 1 1 d . . . . .
C56 C 0.6787(4) 0.8200(3) 0.19220(12) 0.0425(10) Uani 1 1 d . . . . .
C57 C 0.4416(3) 1.0491(2) 0.16961(10) 0.0306(7) Uani 1 1 d . . . . .
C58 C 0.0717(3) 0.6041(3) 0.17824(10) 0.0260(6) Uani 1 1 d . . . . .
C59 C 0.2729(3) 0.6303(3) 0.18930(10) 0.0260(6) Uani 1 1 d . . . . .
C60 C -0.2279(3) 0.5065(3) 0.13555(11) 0.0351(8) Uani 1 1 d . . . . .
C61 C 0.1889(3) 0.4870(2) 0.04931(10) 0.0247(6) Uani 1 1 d . . . . .
C62 C 0.1814(2) 0.5597(2) 0.17347(9) 0.0223(6) Uani 1 1 d . . . . .
C63 C 0.0979(3) 0.9404(2) 0.20471(9) 0.0258(6) Uani 1 1 d . . . . .
C64 C -0.0870(3) 0.4586(3) 0.09950(11) 0.0346(8) Uani 1 1 d . . . . .
C65 C 0.1045(3) 0.8558(2) -0.06976(9) 0.0262(6) Uani 1 1 d . . . . .
C66 C 0.6217(3) 1.0801(3) 0.14797(11) 0.0332(8) Uani 1 1 d . . . . .
C67 C 0.6051(3) 0.7565(2) 0.21322(9) 0.0305(7) Uani 1 1 d . . . . .
C68 C 0.5049(4) 1.2180(3) 0.16101(11) 0.0348(8) Uani 1 1 d . . . . .
C69 C 0.4518(2) 1.1096(2) 0.10047(9) 0.0223(6) Uani 1 1 d . . . . .
C70 C 0.3708(3) 1.1938(2) 0.03970(10) 0.0261(7) Uani 1 1 d . . . . .
C71 C 0.1971(3) 0.4683(3) 0.19963(11) 0.0326(8) Uani 1 1 d . . . . .
C72 C 0.1972(3) 0.8762(3) 0.21854(10) 0.0354(8) Uani 1 1 d . . . . .
C73 C -0.2098(3) 0.4242(3) 0.15863(10) 0.0347(8) Uani 1 1 d . . . . .
C74 C -0.1675(3) 0.5242(3) 0.10584(10) 0.0332(8) Uani 1 1 d . . . . .
C75 C 0.0712(3) 0.9953(3) 0.24088(10) 0.0341(8) Uani 1 1 d . . . . .
C78 C 0.5085(4) 0.8155(3) 0.22242(11) 0.0409(10) Uani 1 1 d . . . . .
C80 C 0.6713(4) 0.7235(3) 0.25238(12) 0.0470(11) Uani 1 1 d . . . . .
C44 C -0.0001(3) 0.8782(3) 0.18854(11) 0.0363(8) Uani 1 1 d . . . . .
O1 O -0.1060(3) 0.7654(3) -0.00196(11) 0.0665(9) Uani 1 1 d G . . . .
H1A H -0.1140 0.7087 0.0072 0.100 Uiso 1 1 d G U . . .
H1B H -0.0712 0.7560 -0.0210 0.100 Uiso 1 1 d G U . . .
O2 O -0.2335(3) 0.8878(3) 0.11058(12) 0.0739(10) Uani 1 1 d G . . . .
H2A H -0.2204 0.8270 0.1101 0.111 Uiso 1 1 d G U . . .
H2B H -0.2223 0.9025 0.1350 0.111 Uiso 1 1 d G U . . .
H71A H 0.266(3) 0.437(3) 0.1993(11) 0.028(9) Uiso 1 1 d . . . . .
H43 H 0.221(3) 0.389(3) 0.1377(10) 0.021(8) Uiso 1 1 d . . . . .
H61 H 0.187(3) 0.471(3) 0.0216(11) 0.028(9) Uiso 1 1 d . . . . .
H16 H 0.156(3) 0.627(2) 0.0018(10) 0.021(8) Uiso 1 1 d . . . . .
H17 H 0.370(3) 0.942(2) -0.0144(10) 0.022(8) Uiso 1 1 d . . . . .
H70 H 0.351(3) 1.255(3) 0.0262(11) 0.034(10) Uiso 1 1 d . . . . .
H38 H 0.095(3) 1.007(3) -0.0816(10) 0.027(9) Uiso 1 1 d . . . . .
H47 H 0.218(3) 0.348(3) 0.0679(10) 0.023(9) Uiso 1 1 d . . . . .
H65 H 0.094(3) 0.841(3) -0.1000(11) 0.026(9) Uiso 1 1 d . . . . .
H52 H 0.372(3) 0.539(3) -0.0583(11) 0.032(10) Uiso 1 1 d . . . . .
H58A H 0.051(3) 0.664(3) 0.1608(12) 0.036(10) Uiso 1 1 d . . . . .
H64 H -0.045(3) 0.475(3) 0.0786(11) 0.033(10) Uiso 1 1 d . . . . .
H11 H 0.167(3) 1.072(3) 0.0461(10) 0.026(9) Uiso 1 1 d . . . . .
H26 H 0.336(3) 1.107(3) -0.0104(10) 0.025(9) Uiso 1 1 d . . . . .
H48 H -0.011(3) 0.333(3) 0.1192(12) 0.039(11) Uiso 1 1 d . . . . .
H41 H 0.119(3) 1.138(2) 0.2047(10) 0.019(8) Uiso 1 1 d . . . . .
H58B H 0.067(3) 0.621(3) 0.2039(13) 0.038(11) Uiso 1 1 d . . . . .
H42 H 0.541(3) 0.427(3) 0.1930(10) 0.022(9) Uiso 1 1 d . . . . .
H29 H 0.156(3) 1.245(3) 0.1571(11) 0.029(9) Uiso 1 1 d . . . . .
H59A H 0.269(3) 0.651(3) 0.2171(12) 0.035(10) Uiso 1 1 d . . . . .
H33 H 0.462(3) 0.450(3) 0.1251(12) 0.037(11) Uiso 1 1 d . . . . .
H14 H 0.425(2) 0.538(2) 0.0709(9) 0.008(7) Uiso 1 1 d . . . . .
H56A H 0.637(3) 0.854(3) 0.1678(12) 0.040(11) Uiso 1 1 d . . . . .
H75A H 0.004(3) 1.033(3) 0.2332(11) 0.031(10) Uiso 1 1 d . . . . .
H3 H 0.314(3) 0.821(3) 0.1158(12) 0.021(9) Uiso 1 1 d . . . . .
H44A H 0.012(3) 0.837(3) 0.1653(12) 0.037(11) Uiso 1 1 d . . . . .
H75B H 0.134(3) 1.034(3) 0.2562(12) 0.036(10) Uiso 1 1 d . . . . .
H72A H 0.216(3) 0.840(3) 0.1981(13) 0.040(11) Uiso 1 1 d . . . . .
H75C H 0.054(3) 0.950(3) 0.2580(12) 0.040(11) Uiso 1 1 d . . . . .
H5A H 0.638(4) 0.836(3) 0.0865(13) 0.042(12) Uiso 1 1 d . . . . .
H37 H 0.116(3) 1.060(3) -0.0123(12) 0.040(11) Uiso 1 1 d . . . . .
H68A H 0.436(3) 1.247(3) 0.1590(12) 0.035(11) Uiso 1 1 d . . . . .
H57A H 0.474(3) 1.052(3) 0.1976(11) 0.029(9) Uiso 1 1 d . . . . .
H57B H 0.441(3) 0.978(3) 0.1597(11) 0.032(10) Uiso 1 1 d . . . . .
H66A H 0.620(3) 1.015(3) 0.1386(12) 0.036(10) Uiso 1 1 d . . . . .
H57C H 0.368(4) 1.069(3) 0.1695(12) 0.042(11) Uiso 1 1 d . . . . .
H66B H 0.667(4) 1.120(3) 0.1337(13) 0.047(12) Uiso 1 1 d . . . . .
H49 H 0.418(3) 1.257(3) 0.0942(11) 0.037(10) Uiso 1 1 d . . . . .
H68B H 0.547(3) 1.265(3) 0.1477(12) 0.042(11) Uiso 1 1 d . . . . .
H54 H 0.607(3) 0.566(3) 0.2307(12) 0.034(10) Uiso 1 1 d . . . . .
H71B H 0.139(4) 0.419(3) 0.1914(12) 0.044(12) Uiso 1 1 d . . . . .
H58C H 0.015(3) 0.560(3) 0.1719(11) 0.037(11) Uiso 1 1 d . . . . .
H71C H 0.197(3) 0.488(3) 0.2277(13) 0.040(11) Uiso 1 1 d . . . . .
H68C H 0.544(4) 1.215(3) 0.1886(13) 0.044(12) Uiso 1 1 d . . . . .
H66C H 0.659(3) 1.081(3) 0.1773(12) 0.039(11) Uiso 1 1 d . . . . .
H78A H 0.459(3) 0.770(3) 0.2375(12) 0.043(11) Uiso 1 1 d . . . . .
H80A H 0.695(4) 0.783(4) 0.2660(16) 0.068(15) Uiso 1 1 d . . . . .
H36 H 0.367(3) 0.837(3) -0.0531(10) 0.023(9) Uiso 1 1 d . . . . .
H21 H 0.345(4) 0.690(3) -0.0914(14) 0.047(12) Uiso 1 1 d . . . . .
H35 H 0.400(3) 0.522(3) 0.0099(10) 0.027(9) Uiso 1 1 d . . . . .
H5B H 0.625(4) 0.750(4) 0.0681(15) 0.066(16) Uiso 1 1 d . . . . .
H44B H -0.021(4) 0.832(3) 0.2093(14) 0.049(12) Uiso 1 1 d . . . . .
H60 H -0.272(4) 0.548(3) 0.1384(13) 0.046(13) Uiso 1 1 d . . . . .
H73 H -0.257(3) 0.411(3) 0.1796(12) 0.040(11) Uiso 1 1 d . . . . .
H50A H -0.081(4) 0.208(4) 0.1643(16) 0.069(16) Uiso 1 1 d . . . . .
H50B H -0.073(5) 0.281(5) 0.199(2) 0.09(2) Uiso 1 1 d . . . . .
H50C H -0.173(6) 0.243(5) 0.1867(19) 0.10(2) Uiso 1 1 d . . . . .
H72B H 0.188(4) 0.832(4) 0.2406(15) 0.058(14) Uiso 1 1 d . . . . .
H53 H 0.178(3) 1.191(3) 0.0927(11) 0.027(9) Uiso 1 1 d . . . . .
H78B H 0.539(4) 0.880(4) 0.2369(14) 0.060(14) Uiso 1 1 d . . . . .
H56B H 0.710(4) 0.872(4) 0.2080(15) 0.064(15) Uiso 1 1 d . . . . .
H78C H 0.463(4) 0.835(4) 0.2005(15) 0.055(14) Uiso 1 1 d . . . . .
H59B H 0.269(3) 0.685(3) 0.1748(12) 0.034(11) Uiso 1 1 d . . . . .
H59C H 0.339(3) 0.606(3) 0.1888(10) 0.025(9) Uiso 1 1 d . . . . .
H72C H 0.261(4) 0.918(3) 0.2315(14) 0.054(13) Uiso 1 1 d . . . . .
H4A H -0.034(5) 0.798(4) 0.0505(19) 0.08(2) Uiso 1 1 d . . . . .
H4B H -0.035(4) 0.783(4) 0.0868(15) 0.051(13) Uiso 1 1 d . . . . .
H22 H 0.116(3) 0.718(3) -0.0468(10) 0.026(9) Uiso 1 1 d . . . . .
H44C H -0.070(4) 0.922(3) 0.1792(13) 0.053(13) Uiso 1 1 d . . . . .
H56C H 0.738(4) 0.783(3) 0.1838(12) 0.038(11) Uiso 1 1 d . . . . .
H80B H 0.743(4) 0.681(4) 0.2492(15) 0.061(15) Uiso 1 1 d . . . . .
H80C H 0.627(5) 0.689(4) 0.2698(17) 0.072(17) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co O8 1.882(2) . ?
Co O3 1.905(2) . ?
Co O4 1.943(2) . ?
Co O9 1.890(2) . ?
Co N10 1.890(2) . ?
Co N12 1.889(2) . ?
Co1 O3 1.904(2) . ?
Co1 O5 1.936(2) . ?
Co1 O6 1.891(2) . ?
Co1 O7 1.901(2) . ?
Co1 N8 1.895(2) . ?
Co1 N9 1.897(2) . ?
S3 O32 1.444(3) . ?
S3 O39 1.437(3) . ?
S3 O51 1.444(3) . ?
S3 C74 1.764(4) . ?
O8 C19 1.306(3) . ?
O3 H3 0.75(4) . ?
O5 H5A 0.86(5) . ?
O5 H5B 0.86(6) . ?
O4 H4A 0.79(6) . ?
O4 H4B 0.86(5) . ?
O6 C13 1.307(3) . ?
O9 C27 1.310(3) . ?
O7 C20 1.310(3) . ?
N8 C15 1.417(4) . ?
N8 C17 1.296(4) . ?
N9 C14 1.303(4) . ?
N9 C23 1.418(4) . ?
N10 C11 1.305(4) . ?
N10 C30 1.413(4) . ?
C11 C55 1.423(4) . ?
C11 H11 0.99(4) . ?
N12 C16 1.303(4) . ?
N12 C18 1.424(4) . ?
C13 C28 1.430(4) . ?
C13 C69 1.438(4) . ?
C14 C24 1.422(4) . ?
C14 H14 0.95(3) . ?
C15 C23 1.400(4) . ?
C15 C36 1.401(4) . ?
C16 C31 1.420(4) . ?
C16 H16 0.99(3) . ?
C17 C28 1.424(4) . ?
C17 H17 0.98(3) . ?
C18 C22 1.387(4) . ?
C18 C30 1.401(4) . ?
C19 C31 1.430(4) . ?
C19 C34 1.440(4) . ?
C20 C24 1.430(4) . ?
C20 C25 1.441(4) . ?
C21 C36 1.387(5) . ?
C21 C52 1.387(5) . ?
C21 H21 0.98(5) . ?
C22 C65 1.386(4) . ?
C22 H22 0.95(4) . ?
C23 C35 1.392(4) . ?
C24 C33 1.409(4) . ?
C25 C54 1.388(4) . ?
C25 C67 1.526(4) . ?
C26 C28 1.420(4) . ?
C26 C70 1.363(5) . ?
C26 H26 1.01(3) . ?
C27 C40 1.437(4) . ?
C27 C55 1.425(4) . ?
C29 C41 1.406(4) . ?
C29 C53 1.357(4) . ?
C29 H29 0.95(4) . ?
C30 C37 1.399(4) . ?
C31 C61 1.422(4) . ?
C33 C42 1.369(4) . ?
C33 H33 0.95(4) . ?
C34 C43 1.385(4) . ?
C34 C62 1.531(4) . ?
C35 C52 1.391(4) . ?
C35 H35 0.99(4) . ?
C36 H36 1.02(4) . ?
C37 C38 1.382(4) . ?
C37 H37 1.09(4) . ?
C38 C65 1.402(4) . ?
C38 H38 1.03(4) . ?
C40 C41 1.381(4) . ?
C40 C63 1.539(4) . ?
C41 H41 0.99(3) . ?
C42 C54 1.407(4) . ?
C42 H42 0.98(4) . ?
C43 C47 1.406(5) . ?
C43 H43 1.00(3) . ?
C45 C48 1.392(5) . ?
C45 C50 1.501(6) . ?
C45 C73 1.405(5) . ?
C46 C57 1.537(5) . ?
C46 C66 1.538(5) . ?
C46 C68 1.541(4) . ?
C46 C69 1.536(4) . ?
C47 C61 1.366(5) . ?
C47 H47 1.02(4) . ?
C48 C64 1.384(6) . ?
C48 H48 0.96(4) . ?
C49 C69 1.382(4) . ?
C49 C70 1.407(5) . ?
C49 H49 0.99(4) . ?
C50 H50A 1.03(6) . ?
C50 H50B 0.81(7) . ?
C50 H50C 0.95(7) . ?
C52 H52 0.90(4) . ?
C53 C55 1.420(4) . ?
C53 H53 1.00(4) . ?
C54 H54 1.00(4) . ?
C56 C67 1.530(5) . ?
C56 H56A 1.03(4) . ?
C56 H56B 0.94(5) . ?
C56 H56C 0.98(4) . ?
C57 H57A 0.98(4) . ?
C57 H57B 1.03(4) . ?
C57 H57C 0.96(5) . ?
C58 C62 1.540(4) . ?
C58 H58A 1.03(4) . ?
C58 H58B 0.92(4) . ?
C58 H58C 0.94(4) . ?
C59 C62 1.535(4) . ?
C59 H59A 1.00(4) . ?
C59 H59B 0.90(4) . ?
C59 H59C 0.91(4) . ?
C60 C73 1.374(6) . ?
C60 C74 1.384(5) . ?
C60 H60 0.81(5) . ?
C61 H61 0.97(4) . ?
C62 C71 1.533(4) . ?
C63 C72 1.540(5) . ?
C63 C75 1.531(4) . ?
C63 C44 1.528(5) . ?
C64 C74 1.395(5) . ?
C64 H64 0.98(4) . ?
C65 H65 1.04(4) . ?
C66 H66A 0.94(4) . ?
C66 H66B 0.98(5) . ?
C66 H66C 1.04(4) . ?
C67 C78 1.534(6) . ?
C67 C80 1.530(5) . ?
C68 H68A 0.95(4) . ?
C68 H68B 0.99(4) . ?
C68 H68C 0.99(4) . ?
C70 H70 0.97(4) . ?
C71 H71A 0.98(4) . ?
C71 H71B 1.00(5) . ?
C71 H71C 1.00(4) . ?
C72 H72A 0.92(4) . ?
C72 H72B 0.99(5) . ?
C72 H72C 1.02(5) . ?
C73 H73 1.02(4) . ?
C75 H75A 0.99(4) . ?
C75 H75B 1.02(4) . ?
C75 H75C 0.90(4) . ?
C78 H78A 1.07(4) . ?
C78 H78B 1.05(5) . ?
C78 H78C 0.91(5) . ?
C80 H80A 0.97(6) . ?
C80 H80B 1.10(5) . ?
C80 H80C 0.99(6) . ?
C44 H44A 1.00(4) . ?
C44 H44B 1.02(5) . ?
C44 H44C 1.08(5) . ?
O1 H1A 0.8499 . ?
O1 H1B 0.8501 . ?
O2 H2A 0.8496 . ?
O2 H2B 0.8505 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Co O3 89.41(10) . . ?
O8 Co O4 90.07(9) . . ?
O8 Co O9 84.72(8) . . ?
O8 Co N10 178.56(10) . . ?
O8 Co N12 95.03(10) . . ?
O3 Co O4 176.29(10) . . ?
O9 Co O3 88.65(10) . . ?
O9 Co O4 87.64(10) . . ?
N10 Co O3 91.99(10) . . ?
N10 Co O4 88.51(10) . . ?
N10 Co O9 94.97(9) . . ?
N12 Co O3 94.72(10) . . ?
N12 Co O4 88.99(10) . . ?
N12 Co O9 176.63(10) . . ?
N12 Co N10 85.19(10) . . ?
O3 Co1 O5 176.13(10) . . ?
O6 Co1 O3 89.09(9) . . ?
O6 Co1 O5 87.42(10) . . ?
O6 Co1 O7 85.78(8) . . ?
O6 Co1 N8 94.62(10) . . ?
O6 Co1 N9 176.77(10) . . ?
O7 Co1 O3 87.45(9) . . ?
O7 Co1 O5 90.61(9) . . ?
N8 Co1 O3 93.87(10) . . ?
N8 Co1 O5 88.10(10) . . ?
N8 Co1 O7 178.63(10) . . ?
N8 Co1 N9 85.12(10) . . ?
N9 Co1 O3 94.14(10) . . ?
N9 Co1 O5 89.35(11) . . ?
N9 Co1 O7 94.42(10) . . ?
O32 S3 C74 106.43(17) . . ?
O39 S3 O32 112.8(2) . . ?
O39 S3 O51 112.9(2) . . ?
O39 S3 C74 106.39(18) . . ?
O51 S3 O32 111.9(2) . . ?
O51 S3 C74 105.83(17) . . ?
C19 O8 Co 127.34(18) . . ?
Co O3 H3 100(3) . . ?
Co1 O3 Co 152.34(13) . . ?
Co1 O3 H3 107(3) . . ?
Co1 O5 H5A 112(3) . . ?
Co1 O5 H5B 119(4) . . ?
H5A O5 H5B 102(4) . . ?
Co O4 H4A 120(5) . . ?
Co O4 H4B 118(3) . . ?
H4A O4 H4B 100(5) . . ?
C13 O6 Co1 127.07(18) . . ?
C27 O9 Co 127.61(18) . . ?
C20 O7 Co1 127.58(18) . . ?
C15 N8 Co1 112.77(19) . . ?
C17 N8 Co1 124.6(2) . . ?
C17 N8 C15 122.6(3) . . ?
C14 N9 Co1 125.4(2) . . ?
C14 N9 C23 121.6(3) . . ?
C23 N9 Co1 112.94(19) . . ?
C11 N10 Co 124.6(2) . . ?
C11 N10 C30 122.4(2) . . ?
C30 N10 Co 113.04(19) . . ?
N10 C11 C55 125.7(3) . . ?
N10 C11 H11 117(2) . . ?
C55 C11 H11 118(2) . . ?
C16 N12 Co 124.5(2) . . ?
C16 N12 C18 122.5(2) . . ?
C18 N12 Co 112.91(19) . . ?
O6 C13 C28 122.3(3) . . ?
O6 C13 C69 119.8(3) . . ?
C28 C13 C69 117.8(3) . . ?
N9 C14 C24 125.9(3) . . ?
N9 C14 H14 119.1(18) . . ?
C24 C14 H14 114.9(18) . . ?
C23 C15 N8 114.5(2) . . ?
C23 C15 C36 120.0(3) . . ?
C36 C15 N8 125.5(3) . . ?
N12 C16 C31 126.2(3) . . ?
N12 C16 H16 118(2) . . ?
C31 C16 H16 115(2) . . ?
N8 C17 C28 126.3(3) . . ?
N8 C17 H17 116(2) . . ?
C28 C17 H17 118(2) . . ?
C22 C18 N12 126.1(3) . . ?
C22 C18 C30 120.1(3) . . ?
C30 C18 N12 113.8(2) . . ?
O8 C19 C31 122.4(2) . . ?
O8 C19 C34 118.7(3) . . ?
C31 C19 C34 118.9(3) . . ?
O7 C20 C24 122.7(3) . . ?
O7 C20 C25 118.7(2) . . ?
C24 C20 C25 118.5(3) . . ?
C36 C21 H21 117(2) . . ?
C52 C21 C36 120.6(3) . . ?
C52 C21 H21 123(2) . . ?
C18 C22 H22 119(2) . . ?
C65 C22 C18 119.8(3) . . ?
C65 C22 H22 121(2) . . ?
C15 C23 N9 114.0(3) . . ?
C35 C23 N9 125.6(3) . . ?
C35 C23 C15 120.4(3) . . ?
C14 C24 C20 123.2(3) . . ?
C33 C24 C14 116.2(3) . . ?
C33 C24 C20 120.6(3) . . ?
C20 C25 C67 120.9(3) . . ?
C54 C25 C20 117.5(3) . . ?
C54 C25 C67 121.6(3) . . ?
C28 C26 H26 119(2) . . ?
C70 C26 C28 120.3(3) . . ?
C70 C26 H26 121(2) . . ?
O9 C27 C40 119.2(2) . . ?
O9 C27 C55 122.2(3) . . ?
C55 C27 C40 118.6(3) . . ?
C17 C28 C13 123.1(3) . . ?
C26 C28 C13 120.8(3) . . ?
C26 C28 C17 116.1(3) . . ?
C41 C29 H29 119(2) . . ?
C53 C29 C41 119.1(3) . . ?
C53 C29 H29 122(2) . . ?
C18 C30 N10 114.4(2) . . ?
C37 C30 N10 125.3(3) . . ?
C37 C30 C18 120.3(3) . . ?
C16 C31 C19 123.1(3) . . ?
C16 C31 C61 116.3(3) . . ?
C61 C31 C19 120.5(3) . . ?
C24 C33 H33 117(2) . . ?
C42 C33 C24 120.6(3) . . ?
C42 C33 H33 123(2) . . ?
C19 C34 C62 120.9(3) . . ?
C43 C34 C19 117.1(3) . . ?
C43 C34 C62 122.0(3) . . ?
C23 C35 H35 121(2) . . ?
C52 C35 C23 119.1(3) . . ?
C52 C35 H35 119(2) . . ?
C15 C36 H36 117(2) . . ?
C21 C36 C15 119.1(3) . . ?
C21 C36 H36 124(2) . . ?
C30 C37 H37 120(2) . . ?
C38 C37 C30 119.0(3) . . ?
C38 C37 H37 121(2) . . ?
C37 C38 C65 120.8(3) . . ?
C37 C38 H38 120(2) . . ?
C65 C38 H38 120(2) . . ?
C27 C40 C63 121.1(3) . . ?
C41 C40 C27 117.8(3) . . ?
C41 C40 C63 121.1(3) . . ?
C29 C41 H41 116(2) . . ?
C40 C41 C29 123.5(3) . . ?
C40 C41 H41 121(2) . . ?
C33 C42 C54 118.9(3) . . ?
C33 C42 H42 122(2) . . ?
C54 C42 H42 119(2) . . ?
C34 C43 C47 124.0(3) . . ?
C34 C43 H43 119(2) . . ?
C47 C43 H43 117(2) . . ?
C48 C45 C50 121.3(3) . . ?
C48 C45 C73 117.9(4) . . ?
C73 C45 C50 120.8(3) . . ?
C57 C46 C66 110.6(3) . . ?
C57 C46 C68 107.3(3) . . ?
C66 C46 C68 107.0(3) . . ?
C69 C46 C57 110.8(3) . . ?
C69 C46 C66 109.1(3) . . ?
C69 C46 C68 112.0(3) . . ?
C43 C47 H47 125(2) . . ?
C61 C47 C43 119.3(3) . . ?
C61 C47 H47 115(2) . . ?
C45 C48 H48 120(3) . . ?
C64 C48 C45 121.5(3) . . ?
C64 C48 H48 119(3) . . ?
C69 C49 C70 123.2(3) . . ?
C69 C49 H49 120(2) . . ?
C70 C49 H49 117(2) . . ?
C45 C50 H50A 114(3) . . ?
C45 C50 H50B 111(5) . . ?
C45 C50 H50C 113(4) . . ?
H50A C50 H50B 114(5) . . ?
H50A C50 H50C 103(5) . . ?
H50B C50 H50C 101(6) . . ?
C21 C52 C35 120.8(3) . . ?
C21 C52 H52 120(2) . . ?
C35 C52 H52 119(2) . . ?
C29 C53 C55 120.7(3) . . ?
C29 C53 H53 121(2) . . ?
C55 C53 H53 118(2) . . ?
C25 C54 C42 123.7(3) . . ?
C25 C54 H54 117(2) . . ?
C42 C54 H54 119(2) . . ?
C11 C55 C27 123.6(3) . . ?
C53 C55 C11 116.1(3) . . ?
C53 C55 C27 120.1(3) . . ?
C67 C56 H56A 112(2) . . ?
C67 C56 H56B 113(3) . . ?
C67 C56 H56C 113(3) . . ?
H56A C56 H56B 104(4) . . ?
H56A C56 H56C 108(3) . . ?
H56B C56 H56C 107(4) . . ?
C46 C57 H57A 111(2) . . ?
C46 C57 H57B 109(2) . . ?
C46 C57 H57C 114(3) . . ?
H57A C57 H57B 110(3) . . ?
H57A C57 H57C 104(3) . . ?
H57B C57 H57C 108(3) . . ?
C62 C58 H58A 114(2) . . ?
C62 C58 H58B 113(3) . . ?
C62 C58 H58C 113(3) . . ?
H58A C58 H58B 108(3) . . ?
H58A C58 H58C 106(3) . . ?
H58B C58 H58C 102(3) . . ?
C62 C59 H59A 112(2) . . ?
C62 C59 H59B 111(3) . . ?
C62 C59 H59C 114(2) . . ?
H59A C59 H59B 106(3) . . ?
H59A C59 H59C 108(3) . . ?
H59B C59 H59C 106(3) . . ?
C73 C60 C74 120.4(3) . . ?
C73 C60 H60 124(3) . . ?
C74 C60 H60 116(3) . . ?
C31 C61 H61 119(2) . . ?
C47 C61 C31 120.0(3) . . ?
C47 C61 H61 121(2) . . ?
C34 C62 C58 110.5(2) . . ?
C34 C62 C59 110.0(2) . . ?
C34 C62 C71 112.0(3) . . ?
C59 C62 C58 110.4(3) . . ?
C71 C62 C58 107.1(3) . . ?
C71 C62 C59 106.8(3) . . ?
C40 C63 C72 108.4(3) . . ?
C75 C63 C40 111.8(3) . . ?
C75 C63 C72 107.6(3) . . ?
C44 C63 C40 110.3(3) . . ?
C44 C63 C72 111.2(3) . . ?
C44 C63 C75 107.4(3) . . ?
C48 C64 C74 119.4(3) . . ?
C48 C64 H64 124(2) . . ?
C74 C64 H64 117(2) . . ?
C22 C65 C38 120.0(3) . . ?
C22 C65 H65 124(2) . . ?
C38 C65 H65 116(2) . . ?
C46 C66 H66A 106(2) . . ?
C46 C66 H66B 115(3) . . ?
C46 C66 H66C 111(2) . . ?
H66A C66 H66B 110(4) . . ?
H66A C66 H66C 109(3) . . ?
H66B C66 H66C 105(3) . . ?
C25 C67 C56 110.9(3) . . ?
C25 C67 C78 108.7(3) . . ?
C25 C67 C80 111.0(3) . . ?
C56 C67 C78 110.8(3) . . ?
C80 C67 C56 107.1(3) . . ?
C80 C67 C78 108.3(3) . . ?
C46 C68 H68A 114(3) . . ?
C46 C68 H68B 114(2) . . ?
C46 C68 H68C 107(3) . . ?
H68A C68 H68B 104(3) . . ?
H68A C68 H68C 113(3) . . ?
H68B C68 H68C 104(3) . . ?
C13 C69 C46 120.2(3) . . ?
C49 C69 C13 118.5(3) . . ?
C49 C69 C46 121.3(3) . . ?
C26 C70 C49 119.2(3) . . ?
C26 C70 H70 120(2) . . ?
C49 C70 H70 120(2) . . ?
C62 C71 H71A 113(2) . . ?
C62 C71 H71B 111(2) . . ?
C62 C71 H71C 109(2) . . ?
H71A C71 H71B 108(3) . . ?
H71A C71 H71C 106(3) . . ?
H71B C71 H71C 110(3) . . ?
C63 C72 H72A 112(3) . . ?
C63 C72 H72B 113(3) . . ?
C63 C72 H72C 111(3) . . ?
H72A C72 H72B 109(4) . . ?
H72A C72 H72C 111(4) . . ?
H72B C72 H72C 101(4) . . ?
C45 C73 H73 120(2) . . ?
C60 C73 C45 120.9(4) . . ?
C60 C73 H73 119(2) . . ?
C60 C74 S3 119.4(3) . . ?
C60 C74 C64 119.9(4) . . ?
C64 C74 S3 120.7(3) . . ?
C63 C75 H75A 109(2) . . ?
C63 C75 H75B 115(2) . . ?
C63 C75 H75C 107(3) . . ?
H75A C75 H75B 115(3) . . ?
H75A C75 H75C 104(4) . . ?
H75B C75 H75C 106(3) . . ?
C67 C78 H78A 109(2) . . ?
C67 C78 H78B 107(3) . . ?
C67 C78 H78C 114(3) . . ?
H78A C78 H78B 117(4) . . ?
H78A C78 H78C 104(4) . . ?
H78B C78 H78C 106(4) . . ?
C67 C80 H80A 105(3) . . ?
C67 C80 H80B 114(3) . . ?
C67 C80 H80C 113(3) . . ?
H80A C80 H80B 108(4) . . ?
H80A C80 H80C 106(4) . . ?
H80B C80 H80C 111(4) . . ?
C63 C44 H44A 112(2) . . ?
C63 C44 H44B 112(3) . . ?
C63 C44 H44C 112(2) . . ?
H44A C44 H44B 108(3) . . ?
H44A C44 H44C 107(3) . . ?
H44B C44 H44C 105(4) . . ?
H1A O1 H1B 104.5 . . ?
H2A O2 H2B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co O8 C19 C31 -12.1(4) . . . . ?
Co O8 C19 C34 168.51(19) . . . . ?
Co O9 C27 C40 171.7(2) . . . . ?
Co O9 C27 C55 -7.4(4) . . . . ?
Co N10 C11 C55 -8.8(4) . . . . ?
Co N10 C30 C18 -5.0(3) . . . . ?
Co N10 C30 C37 173.1(2) . . . . ?
Co N12 C16 C31 -2.8(4) . . . . ?
Co N12 C18 C22 -171.6(3) . . . . ?
Co N12 C18 C30 7.0(3) . . . . ?
Co1 O6 C13 C28 -13.8(4) . . . . ?
Co1 O6 C13 C69 167.2(2) . . . . ?
Co1 O7 C20 C24 -8.6(4) . . . . ?
Co1 O7 C20 C25 171.1(2) . . . . ?
Co1 N8 C15 C23 6.5(3) . . . . ?
Co1 N8 C15 C36 -172.7(2) . . . . ?
Co1 N8 C17 C28 -2.0(4) . . . . ?
Co1 N9 C14 C24 -6.4(4) . . . . ?
Co1 N9 C23 C15 -5.0(3) . . . . ?
Co1 N9 C23 C35 173.6(2) . . . . ?
O8 Co O9 C27 179.4(2) . . . . ?
O8 Co N12 C16 -5.2(2) . . . . ?
O8 Co N12 C18 170.79(19) . . . . ?
O8 C19 C31 C16 1.0(5) . . . . ?
O8 C19 C31 C61 -178.7(3) . . . . ?
O8 C19 C34 C43 -178.4(3) . . . . ?
O8 C19 C34 C62 0.0(4) . . . . ?
O3 Co O8 C19 -81.9(2) . . . . ?
O3 Co O9 C27 89.9(2) . . . . ?
O3 Co N10 C11 -78.9(2) . . . . ?
O3 Co N10 C30 101.7(2) . . . . ?
O3 Co N12 C16 84.6(2) . . . . ?
O3 Co N12 C18 -99.4(2) . . . . ?
O3 Co1 O6 C13 -78.1(2) . . . . ?
O3 Co1 N8 C15 -101.2(2) . . . . ?
O3 Co1 N8 C17 81.8(3) . . . . ?
O3 Co1 N9 C14 -82.4(3) . . . . ?
O3 Co1 N9 C23 100.4(2) . . . . ?
O5 Co1 O6 C13 103.5(2) . . . . ?
O5 Co1 N8 C15 82.1(2) . . . . ?
O5 Co1 N8 C17 -94.9(3) . . . . ?
O5 Co1 N9 C14 95.9(3) . . . . ?
O5 Co1 N9 C23 -81.3(2) . . . . ?
O4 Co O8 C19 101.7(2) . . . . ?
O4 Co O9 C27 -90.3(2) . . . . ?
O4 Co N10 C11 97.4(2) . . . . ?
O4 Co N10 C30 -82.0(2) . . . . ?
O4 Co N12 C16 -95.2(2) . . . . ?
O4 Co N12 C18 80.8(2) . . . . ?
O6 Co1 N8 C15 169.38(19) . . . . ?
O6 Co1 N8 C17 -7.6(3) . . . . ?
O6 C13 C28 C17 0.1(4) . . . . ?
O6 C13 C28 C26 -179.6(3) . . . . ?
O6 C13 C69 C46 2.4(4) . . . . ?
O6 C13 C69 C49 -178.3(3) . . . . ?
O9 Co O8 C19 -170.6(2) . . . . ?
O9 Co N10 C11 9.9(2) . . . . ?
O9 Co N10 C30 -169.52(19) . . . . ?
O9 C27 C40 C41 175.7(3) . . . . ?
O9 C27 C40 C63 -4.1(4) . . . . ?
O9 C27 C55 C11 11.4(4) . . . . ?
O9 C27 C55 C53 -175.0(3) . . . . ?
O7 Co1 O6 C13 -165.7(2) . . . . ?
O7 Co1 N9 C14 5.4(3) . . . . ?
O7 Co1 N9 C23 -171.84(19) . . . . ?
O7 C20 C24 C14 8.8(5) . . . . ?
O7 C20 C24 C33 -175.1(3) . . . . ?
O7 C20 C25 C54 175.6(3) . . . . ?
O7 C20 C25 C67 -2.2(4) . . . . ?
N8 Co1 O6 C13 15.7(2) . . . . ?
N8 Co1 N9 C14 -175.9(3) . . . . ?
N8 Co1 N9 C23 6.9(2) . . . . ?
N8 C15 C23 N9 -1.0(4) . . . . ?
N8 C15 C23 C35 -179.7(3) . . . . ?
N8 C15 C36 C21 -180.0(3) . . . . ?
N8 C17 C28 C13 8.3(5) . . . . ?
N8 C17 C28 C26 -172.0(3) . . . . ?
N9 Co1 N8 C15 -7.39(19) . . . . ?
N9 Co1 N8 C17 175.6(3) . . . . ?
N9 C14 C24 C20 -1.0(5) . . . . ?
N9 C14 C24 C33 -177.2(3) . . . . ?
N9 C23 C35 C52 -178.6(3) . . . . ?
N10 Co O9 C27 -2.0(2) . . . . ?
N10 Co N12 C16 176.2(2) . . . . ?
N10 Co N12 C18 -7.8(2) . . . . ?
N10 C11 C55 C27 -2.9(5) . . . . ?
N10 C11 C55 C53 -176.7(3) . . . . ?
N10 C30 C37 C38 -178.5(3) . . . . ?
C11 N10 C30 C18 175.6(3) . . . . ?
C11 N10 C30 C37 -6.3(5) . . . . ?
N12 Co O8 C19 12.7(2) . . . . ?
N12 Co N10 C11 -173.5(2) . . . . ?
N12 Co N10 C30 7.1(2) . . . . ?
N12 C16 C31 C19 6.9(5) . . . . ?
N12 C16 C31 C61 -173.4(3) . . . . ?
N12 C18 C22 C65 -180.0(3) . . . . ?
N12 C18 C30 N10 -1.3(4) . . . . ?
N12 C18 C30 C37 -179.5(3) . . . . ?
C14 N9 C23 C15 177.7(3) . . . . ?
C14 N9 C23 C35 -3.8(5) . . . . ?
C14 C24 C33 C42 174.5(3) . . . . ?
C15 N8 C17 C28 -178.7(3) . . . . ?
C15 C23 C35 C52 -0.2(4) . . . . ?
C16 N12 C18 C22 4.5(5) . . . . ?
C16 N12 C18 C30 -177.0(3) . . . . ?
C16 C31 C61 C47 177.4(3) . . . . ?
C17 N8 C15 C23 -176.4(3) . . . . ?
C17 N8 C15 C36 4.4(5) . . . . ?
C18 N12 C16 C31 -178.4(3) . . . . ?
C18 C22 C65 C38 -0.9(5) . . . . ?
C18 C30 C37 C38 -0.5(4) . . . . ?
C19 C31 C61 C47 -2.9(5) . . . . ?
C19 C34 C43 C47 -3.2(5) . . . . ?
C19 C34 C62 C58 59.4(4) . . . . ?
C19 C34 C62 C59 -62.7(4) . . . . ?
C19 C34 C62 C71 178.8(3) . . . . ?
C20 C24 C33 C42 -1.8(4) . . . . ?
C20 C25 C54 C42 1.0(5) . . . . ?
C20 C25 C67 C56 -52.8(4) . . . . ?
C20 C25 C67 C78 69.2(4) . . . . ?
C20 C25 C67 C80 -171.8(3) . . . . ?
C22 C18 C30 N10 177.4(3) . . . . ?
C22 C18 C30 C37 -0.8(5) . . . . ?
C23 N9 C14 C24 170.6(3) . . . . ?
C23 C15 C36 C21 0.9(5) . . . . ?
C23 C35 C52 C21 0.2(5) . . . . ?
C24 C20 C25 C54 -4.6(4) . . . . ?
C24 C20 C25 C67 177.6(3) . . . . ?
C24 C33 C42 C54 -2.0(5) . . . . ?
C25 C20 C24 C14 -170.9(3) . . . . ?
C25 C20 C24 C33 5.1(4) . . . . ?
C27 C40 C41 C29 0.7(5) . . . . ?
C27 C40 C63 C72 65.7(4) . . . . ?
C27 C40 C63 C75 -175.8(3) . . . . ?
C27 C40 C63 C44 -56.3(4) . . . . ?
C28 C13 C69 C46 -176.7(3) . . . . ?
C28 C13 C69 C49 2.6(4) . . . . ?
C28 C26 C70 C49 1.7(5) . . . . ?
C29 C53 C55 C11 172.1(3) . . . . ?
C29 C53 C55 C27 -2.0(4) . . . . ?
C30 N10 C11 C55 170.5(3) . . . . ?
C30 C18 C22 C65 1.5(5) . . . . ?
C30 C37 C38 C65 1.1(5) . . . . ?
C31 C19 C34 C43 2.2(4) . . . . ?
C31 C19 C34 C62 -179.5(3) . . . . ?
O32 S3 C74 C60 72.5(3) . . . . ?
O32 S3 C74 C64 -106.6(3) . . . . ?
C33 C42 C54 C25 2.4(5) . . . . ?
C34 C19 C31 C16 -179.6(3) . . . . ?
C34 C19 C31 C61 0.7(4) . . . . ?
C34 C43 C47 C61 1.1(5) . . . . ?
C36 C15 C23 N9 178.3(3) . . . . ?
C36 C15 C23 C35 -0.4(4) . . . . ?
C36 C21 C52 C35 0.3(5) . . . . ?
C37 C38 C65 C22 -0.4(5) . . . . ?
O39 S3 C74 C60 -167.0(3) . . . . ?
O39 S3 C74 C64 13.9(3) . . . . ?
C40 C27 C55 C11 -167.7(3) . . . . ?
C40 C27 C55 C53 5.8(4) . . . . ?
C41 C29 C53 C55 -2.6(5) . . . . ?
C41 C40 C63 C72 -114.0(3) . . . . ?
C41 C40 C63 C75 4.5(4) . . . . ?
C41 C40 C63 C44 124.0(3) . . . . ?
C43 C34 C62 C58 -122.3(3) . . . . ?
C43 C34 C62 C59 115.6(3) . . . . ?
C43 C34 C62 C71 -3.0(4) . . . . ?
C43 C47 C61 C31 2.0(5) . . . . ?
C45 C48 C64 C74 0.3(5) . . . . ?
C48 C45 C73 C60 0.2(5) . . . . ?
C48 C64 C74 S3 179.4(2) . . . . ?
C48 C64 C74 C60 0.2(5) . . . . ?
C50 C45 C48 C64 -179.8(3) . . . . ?
C50 C45 C73 C60 179.5(3) . . . . ?
O51 S3 C74 C60 -46.7(3) . . . . ?
O51 S3 C74 C64 134.2(3) . . . . ?
C52 C21 C36 C15 -0.8(5) . . . . ?
C53 C29 C41 C40 3.3(5) . . . . ?
C54 C25 C67 C56 129.5(3) . . . . ?
C54 C25 C67 C78 -108.5(3) . . . . ?
C54 C25 C67 C80 10.6(5) . . . . ?
C55 C27 C40 C41 -5.1(4) . . . . ?
C55 C27 C40 C63 175.1(3) . . . . ?
C57 C46 C69 C13 -60.0(4) . . . . ?
C57 C46 C69 C49 120.7(3) . . . . ?
C62 C34 C43 C47 178.5(3) . . . . ?
C63 C40 C41 C29 -179.6(3) . . . . ?
C66 C46 C69 C13 62.0(4) . . . . ?
C66 C46 C69 C49 -117.3(3) . . . . ?
C67 C25 C54 C42 178.7(3) . . . . ?
C68 C46 C69 C13 -179.8(3) . . . . ?
C68 C46 C69 C49 0.9(4) . . . . ?
C69 C13 C28 C17 179.2(3) . . . . ?
C69 C13 C28 C26 -0.5(4) . . . . ?
C69 C49 C70 C26 0.5(5) . . . . ?
C70 C26 C28 C13 -1.7(4) . . . . ?
C70 C26 C28 C17 178.6(3) . . . . ?
C70 C49 C69 C13 -2.7(5) . . . . ?
C70 C49 C69 C46 176.6(3) . . . . ?
C73 C45 C48 C64 -0.5(5) . . . . ?
C73 C60 C74 S3 -179.7(3) . . . . ?
C73 C60 C74 C64 -0.6(5) . . . . ?
C74 C60 C73 C45 0.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2674
_database_code_depnum_ccdc_archive 'CCDC 2220856'
loop_
_audit_author_name
_audit_author_address
'Jia Zhang'
;Nankai University
China
;
_audit_update_record             
;
2022-11-20 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-04-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C30 H32 Co N3 O2)'
_chemical_formula_sum            'C60 H64 Co2 N6 O4'
_chemical_formula_weight         1051.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8058(3)
_cell_length_b                   13.8879(2)
_cell_length_c                   14.8417(2)
_cell_angle_alpha                90.2580(10)
_cell_angle_beta                 95.743(2)
_cell_angle_gamma                94.842(2)
_cell_volume                     2821.02(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7711
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.4330
_cell_measurement_theta_min      4.1650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22315
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.000
_diffrn_reflns_theta_min         4.177
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  36.00   0.50    5.00    --    0.00 -82.00-150.00  148
  2  ω    -58.00  58.00   0.50    5.00    --    0.00   0.00  60.00  232
  3  ω     25.00  80.00   0.50    9.50    --  101.30 -82.00 120.00  110
  4  ω     25.00 126.00   0.50    9.50    --  101.30 -38.00 -90.00  202
  5  ω     65.00 178.00   0.50    9.50    --  101.30  19.00  60.00  226
  6  ω     48.00 101.00   0.50    9.50    --  101.30 -82.00  60.00  106
  7  ω     15.00 109.00   0.50    9.50    --  101.30 -38.00 120.00  188
  8  ω     17.00 123.00   0.50    9.50    --  101.30 -57.00 -90.00  212
  9  ω     15.00 121.00   0.50    9.50    --  101.30 -57.00 120.00  212
 10  ω     76.00 167.00   0.50    9.50    --  101.30  38.00  90.00  182
 11  ω     92.00 130.00   0.50    9.50    --  101.30 -82.00 120.00   76
 12  ω     19.00 128.00   0.50    9.50    --  101.30 -82.00 -90.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0780970000
_diffrn_orient_matrix_UB_12      0.0731795000
_diffrn_orient_matrix_UB_13      -0.0029000000
_diffrn_orient_matrix_UB_21      -0.0062825000
_diffrn_orient_matrix_UB_22      -0.0004777000
_diffrn_orient_matrix_UB_23      -0.1042248000
_diffrn_orient_matrix_UB_31      -0.0808168000
_diffrn_orient_matrix_UB_32      -0.0839049000
_diffrn_orient_matrix_UB_33      -0.0037436000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8364
_reflns_number_total             10121
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0549P)²+0.5109P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00K(H00C,H00D), C00S(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00Q(H00Q), C00R(H00R), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C015(H015), C017(H017), C019(H019), C01A(H01W),
 C01D(H01D), C01E(H01E), C01F(H01), C01I(H01I), C01K(H01K), C01M(H01M),
 C01N(H01N), C01O(H3), C01Q(H4), C01R(H5), C01V(H01V), C01Y(H7)
2.c Idealised Me refined as rotating group:
 C01B(H01X,H01Y,H), C01C(H01Z,HA,HB), C01H(H1,HC,HD), C01J(H2,HE,HF),
 C01P(H01A,H01B,H01C), C01S(H01F,H01G,H01H), C01T(H6,HG,HH), C01U(H01J,H01L,
 H01O), C01W(H01P,H01Q,H01R), C01X(H01S,H01T,H01U), C01Z(H8,HI,HJ), C020(H02A,
 H02B,H02C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co01 Co 0.12790(2) 0.76438(2) 0.35714(2) 0.03937(10) Uani 1 1 d . . . . .
Co02 Co 0.53698(2) 0.69762(2) 0.39445(2) 0.04263(11) Uani 1 1 d . . . . .
O003 O 0.63033(11) 0.70254(11) 0.31114(11) 0.0471(4) Uani 1 1 d . . . . .
O004 O 0.13245(11) 0.88192(10) 0.29302(10) 0.0441(3) Uani 1 1 d . . . . .
O005 O 0.13233(12) 0.70348(11) 0.24355(11) 0.0519(4) Uani 1 1 d . . . . .
O006 O 0.49318(11) 0.57574(11) 0.34416(10) 0.0469(4) Uani 1 1 d . . . . .
N007 N 0.12825(14) 0.64790(13) 0.42225(14) 0.0499(5) Uani 1 1 d . . . . .
N008 N 0.12513(13) 0.82429(13) 0.47088(12) 0.0434(4) Uani 1 1 d . . . . .
N009 N 0.45780(14) 0.68501(15) 0.48989(13) 0.0495(5) Uani 1 1 d . . . . .
N00A N 0.58725(15) 0.81473(14) 0.45170(14) 0.0518(5) Uani 1 1 d . . . . .
N00B N 0.28130(16) 0.77573(16) 0.36568(15) 0.0589(5) Uani 1 1 d . . . . .
C00C C 0.12643(15) 0.96860(15) 0.32418(15) 0.0415(5) Uani 1 1 d . . . . .
C00D C 0.12735(17) 0.61120(16) 0.22529(18) 0.0513(6) Uani 1 1 d . . . . .
C00E C 0.68488(16) 0.77769(16) 0.28817(16) 0.0465(5) Uani 1 1 d . . . . .
C00F C 0.13179(18) 0.66267(18) 0.51685(17) 0.0535(6) Uani 1 1 d . . . . .
C00G C 0.11748(16) 0.98851(16) 0.41689(15) 0.0446(5) Uani 1 1 d . . . . .
C00H C 0.35559(17) 0.77207(16) 0.34056(16) 0.0460(5) Uani 1 1 d . . . . .
C00I C 0.11794(19) 0.53950(17) 0.2933(2) 0.0572(6) Uani 1 1 d . . . . .
C00J C 0.12900(17) 0.75846(17) 0.54390(16) 0.0487(5) Uani 1 1 d . . . . .
C00K C 0.44896(17) 0.76283(19) 0.30888(17) 0.0535(6) Uani 1 1 d . . . . .
H00C H 0.4789 0.8267 0.2973 0.064 Uiso 1 1 calc R U . . .
H00D H 0.4398 0.7269 0.2520 0.064 Uiso 1 1 calc R U . . .
C00L C 0.40545(17) 0.60647(19) 0.50881(17) 0.0538(6) Uani 1 1 d . . . . .
H00L H 0.3756 0.6071 0.5622 0.065 Uiso 1 1 calc R U . . .
C00M C 0.12883(18) 1.04868(16) 0.26277(16) 0.0497(5) Uani 1 1 d . . . . .
C00N C 0.12122(18) 0.56184(17) 0.3859(2) 0.0577(6) Uani 1 1 d . . . . .
H00N H 0.1180 0.5100 0.4252 0.069 Uiso 1 1 calc R U . . .
C00O C 0.38974(16) 0.52070(19) 0.45619(17) 0.0524(6) Uani 1 1 d . . . . .
C00P C 0.43045(16) 0.50975(17) 0.37253(16) 0.0475(5) Uani 1 1 d . . . . .
C00Q C 0.11683(17) 0.91583(17) 0.48344(16) 0.0475(5) Uani 1 1 d . . . . .
H00Q H 0.1097 0.9356 0.5422 0.057 Uiso 1 1 calc R U . . .
C00R C 0.10990(19) 1.08478(17) 0.44686(18) 0.0558(6) Uani 1 1 d . . . . .
H00R H 0.1034 1.0970 0.5075 0.067 Uiso 1 1 calc R U . . .
C00S C -0.01554(17) 0.75864(18) 0.33564(18) 0.0539(6) Uani 1 1 d . . . . .
H00A H -0.0352 0.8240 0.3378 0.065 Uiso 1 1 calc R U . . .
H00B H -0.0351 0.7333 0.2749 0.065 Uiso 1 1 calc R U . . .
C00T C 0.73409(17) 0.77282(18) 0.20727(17) 0.0520(6) Uani 1 1 d . . . . .
C00U C 0.69795(17) 0.86444(17) 0.34063(18) 0.0533(6) Uani 1 1 d . . . . .
C00V C 0.4649(2) 0.7679(2) 0.54608(17) 0.0575(6) Uani 1 1 d . . . . .
C00W C 0.72094(19) 0.6822(2) 0.14775(18) 0.0593(6) Uani 1 1 d . . . . .
C00X C -0.06769(18) 0.70121(18) 0.39790(18) 0.0531(6) Uani 1 1 d . . . . .
C00Y C 0.33000(18) 0.4434(2) 0.4899(2) 0.0623(7) Uani 1 1 d . . . . .
H00Y H 0.3053 0.4500 0.5454 0.075 Uiso 1 1 calc R U . . .
C00Z C 0.40349(17) 0.42300(18) 0.32006(18) 0.0537(6) Uani 1 1 d . . . . .
C010 C 0.1121(2) 1.15874(18) 0.38797(19) 0.0620(7) Uani 1 1 d . . . . .
H010 H 0.1071 1.2216 0.4077 0.074 Uiso 1 1 calc R U . . .
C011 C 0.65127(19) 0.87639(18) 0.42010(19) 0.0584(6) Uani 1 1 d . . . . .
H011 H 0.6679 0.9337 0.4528 0.070 Uiso 1 1 calc R U . . .
C012 C 0.34453(19) 0.3516(2) 0.3572(2) 0.0648(7) Uani 1 1 d . . . . .
H012 H 0.3275 0.2946 0.3241 0.078 Uiso 1 1 calc R U . . .
N013 N -0.1063(2) 0.6549(2) 0.4483(2) 0.0820(8) Uani 1 1 d . . . . .
C014 C 0.5401(2) 0.83744(19) 0.52879(18) 0.0599(7) Uani 1 1 d . . . . .
C015 C 0.7936(2) 0.8535(2) 0.1874(2) 0.0704(8) Uani 1 1 d . . . . .
H015 H 0.8278 0.8508 0.1366 0.085 Uiso 1 1 calc R U . . .
C016 C 0.1400(2) 1.03143(18) 0.16300(18) 0.0638(7) Uani 1 1 d . . . . .
C017 C 0.1067(2) 0.44007(19) 0.2688(2) 0.0745(8) Uani 1 1 d . . . . .
H017 H 0.1001 0.3937 0.3132 0.089 Uiso 1 1 calc R U . . .
C018 C 0.13241(19) 0.58005(18) 0.13365(19) 0.0576(6) Uani 1 1 d . . . . .
C019 C 0.30895(19) 0.3601(2) 0.4415(2) 0.0696(8) Uani 1 1 d . . . . .
H019 H 0.2712 0.3089 0.4641 0.084 Uiso 1 1 calc R U . . .
C01A C 0.4042(2) 0.7854(2) 0.6125(2) 0.0737(8) Uani 1 1 d . . . . .
H01W H 0.3509 0.7421 0.6212 0.088 Uiso 1 1 calc R U . . .
C01B C 0.5476(2) 0.4172(2) 0.2282(2) 0.0672(7) Uani 1 1 d . . . . .
H01X H 0.5662 0.4150 0.1677 0.101 Uiso 1 1 calc R U . . .
H01Y H 0.5713 0.3634 0.2616 0.101 Uiso 1 1 calc R U . . .
H H 0.5751 0.4765 0.2574 0.101 Uiso 1 1 calc R U . . .
C01C C 0.3958(2) 0.4922(2) 0.1644(2) 0.0755(8) Uani 1 1 d . . . . .
H01Z H 0.4206 0.5542 0.1899 0.113 Uiso 1 1 calc R U . . .
HA H 0.3257 0.4865 0.1610 0.113 Uiso 1 1 calc R U . . .
HB H 0.4160 0.4861 0.1048 0.113 Uiso 1 1 calc R U . . .
C01D C 0.1219(2) 1.13931(17) 0.29710(19) 0.0608(7) Uani 1 1 d . . . . .
H01D H 0.1239 1.1910 0.2575 0.073 Uiso 1 1 calc R U . . .
C01E C 0.1294(2) 0.7828(2) 0.63466(18) 0.0651(7) Uani 1 1 d . . . . .
H01E H 0.1259 0.8467 0.6522 0.078 Uiso 1 1 calc R U . . .
C01F C 0.7583(2) 0.9440(2) 0.3135(2) 0.0711(8) Uani 1 1 d . . . . .
H01 H 0.7654 1.0009 0.3476 0.085 Uiso 1 1 calc R U . . .
C01G C 0.4360(2) 0.41182(19) 0.22483(19) 0.0622(7) Uani 1 1 d . . . . .
C01H C 0.6124(2) 0.6592(2) 0.1150(2) 0.0735(8) Uani 1 1 d . . . . .
H1 H 0.5763 0.6457 0.1662 0.110 Uiso 1 1 calc R U . . .
HC H 0.6050 0.6038 0.0752 0.110 Uiso 1 1 calc R U . . .
HD H 0.5881 0.7136 0.0832 0.110 Uiso 1 1 calc R U . . .
C01I C 0.1370(2) 0.5911(2) 0.5832(2) 0.0717(8) Uani 1 1 d . . . . .
H01I H 0.1393 0.5268 0.5664 0.086 Uiso 1 1 calc R U . . .
C01J C 0.7609(2) 0.5969(2) 0.2009(2) 0.0683(7) Uani 1 1 d . . . . .
H2 H 0.8305 0.6085 0.2138 0.102 Uiso 1 1 calc R U . . .
HE H 0.7458 0.5386 0.1655 0.102 Uiso 1 1 calc R U . . .
HF H 0.7314 0.5903 0.2567 0.102 Uiso 1 1 calc R U . . .
C01K C 0.1053(3) 0.4123(2) 0.1813(3) 0.0838(10) Uani 1 1 d . . . . .
H01K H 0.0953 0.3472 0.1652 0.101 Uiso 1 1 calc R U . . .
C01L C 0.1521(2) 0.6536(2) 0.05927(19) 0.0668(7) Uani 1 1 d . . . . .
C01M C 0.1192(2) 0.4823(2) 0.1151(2) 0.0723(8) Uani 1 1 d . . . . .
H01M H 0.1194 0.4617 0.0554 0.087 Uiso 1 1 calc R U . . .
C01N C 0.1353(2) 0.7111(3) 0.6986(2) 0.0793(9) Uani 1 1 d . . . . .
H01N H 0.1368 0.7269 0.7598 0.095 Uiso 1 1 calc R U . . .
C01O C 0.8053(2) 0.9385(2) 0.2391(3) 0.0806(9) Uani 1 1 d . . . . .
H3 H 0.8455 0.9911 0.2222 0.097 Uiso 1 1 calc R U . . .
C01P C 0.0541(3) 0.9641(2) 0.1201(2) 0.0873(11) Uani 1 1 d . . . . .
H01A H 0.0492 0.9055 0.1540 0.131 Uiso 1 1 calc R U . . .
H01B H 0.0646 0.9492 0.0588 0.131 Uiso 1 1 calc R U . . .
H01C H -0.0052 0.9954 0.1206 0.131 Uiso 1 1 calc R U . . .
C01Q C 0.5606(3) 0.9193(2) 0.5840(2) 0.0856(10) Uani 1 1 d . . . . .
H4 H 0.6127 0.9640 0.5749 0.103 Uiso 1 1 calc R U . . .
C01R C 0.4242(4) 0.8680(3) 0.6655(2) 0.0978(12) Uani 1 1 d . . . . .
H5 H 0.3843 0.8800 0.7105 0.117 Uiso 1 1 calc R U . . .
C01S C 0.2464(3) 0.7178(2) 0.0877(2) 0.0817(9) Uani 1 1 d . . . . .
H01F H 0.2398 0.7512 0.1432 0.122 Uiso 1 1 calc R U . . .
H01G H 0.2580 0.7640 0.0412 0.122 Uiso 1 1 calc R U . . .
H01H H 0.3003 0.6783 0.0965 0.122 Uiso 1 1 calc R U . . .
C01T C 0.7752(3) 0.6950(3) 0.0623(2) 0.0945(11) Uani 1 1 d . . . . .
H6 H 0.7513 0.7478 0.0277 0.142 Uiso 1 1 calc R U . . .
HG H 0.7643 0.6368 0.0262 0.142 Uiso 1 1 calc R U . . .
HH H 0.8439 0.7083 0.0797 0.142 Uiso 1 1 calc R U . . .
C01U C 0.2373(3) 0.9885(3) 0.1545(3) 0.0979(12) Uani 1 1 d . . . . .
H01J H 0.2901 1.0329 0.1800 0.147 Uiso 1 1 calc R U . . .
H01L H 0.2444 0.9771 0.0918 0.147 Uiso 1 1 calc R U . . .
H01O H 0.2385 0.9286 0.1864 0.147 Uiso 1 1 calc R U . . .
C01V C 0.1389(3) 0.6163(3) 0.6725(2) 0.0842(10) Uani 1 1 d . . . . .
H01V H 0.1426 0.5687 0.7163 0.101 Uiso 1 1 calc R U . . .
C01W C 0.1399(3) 1.1258(2) 0.1085(2) 0.1006(13) Uani 1 1 d . . . . .
H01P H 0.0807 1.1557 0.1148 0.151 Uiso 1 1 calc R U . . .
H01Q H 0.1440 1.1114 0.0457 0.151 Uiso 1 1 calc R U . . .
H01R H 0.1950 1.1691 0.1310 0.151 Uiso 1 1 calc R U . . .
C01X C 0.0656(3) 0.7152(3) 0.0421(2) 0.0912(11) Uani 1 1 d . . . . .
H01S H 0.0069 0.6739 0.0270 0.137 Uiso 1 1 calc R U . . .
H01T H 0.0764 0.7581 -0.0071 0.137 Uiso 1 1 calc R U . . .
H01U H 0.0594 0.7522 0.0957 0.137 Uiso 1 1 calc R U . . .
C01Y C 0.5026(4) 0.9332(3) 0.6526(2) 0.1021(13) Uani 1 1 d . . . . .
H7 H 0.5164 0.9871 0.6906 0.123 Uiso 1 1 calc R U . . .
C01Z C 0.3955(3) 0.3144(2) 0.1801(2) 0.0938(11) Uani 1 1 d . . . . .
H8 H 0.4177 0.3099 0.1211 0.141 Uiso 1 1 calc R U . . .
HI H 0.3254 0.3102 0.1745 0.141 Uiso 1 1 calc R U . . .
HJ H 0.4181 0.2625 0.2168 0.141 Uiso 1 1 calc R U . . .
C020 C 0.1660(3) 0.6042(3) -0.0306(2) 0.0990(12) Uani 1 1 d . . . . .
H02A H 0.2195 0.5642 -0.0216 0.149 Uiso 1 1 calc R U . . .
H02B H 0.1799 0.6524 -0.0747 0.149 Uiso 1 1 calc R U . . .
H02C H 0.1075 0.5650 -0.0516 0.149 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O004 1.8928(14) . ?
Co01 O005 1.8914(16) . ?
Co01 N007 1.8882(18) . ?
Co01 N008 1.8840(19) . ?
Co01 C00S 1.969(2) . ?
Co02 O003 1.8707(15) . ?
Co02 O006 1.8742(16) . ?
Co02 N009 1.874(2) . ?
Co02 N00A 1.878(2) . ?
Co02 C00K 1.949(2) . ?
O003 C00E 1.302(3) . ?
O004 C00C 1.300(3) . ?
O005 C00D 1.303(3) . ?
O006 C00P 1.308(3) . ?
N007 C00F 1.413(3) . ?
N007 C00N 1.301(3) . ?
N008 C00J 1.421(3) . ?
N008 C00Q 1.300(3) . ?
N009 C00L 1.304(3) . ?
N009 C00V 1.409(3) . ?
N00A C011 1.301(3) . ?
N00A C014 1.419(3) . ?
N00B C00H 1.131(3) . ?
C00C C00G 1.422(3) . ?
C00C C00M 1.441(3) . ?
C00D C00I 1.428(3) . ?
C00D C018 1.435(4) . ?
C00E C00T 1.442(3) . ?
C00E C00U 1.420(3) . ?
C00F C00J 1.393(4) . ?
C00F C01I 1.403(3) . ?
C00G C00Q 1.415(3) . ?
C00G C00R 1.423(3) . ?
C00H C00K 1.431(3) . ?
C00I C00N 1.404(4) . ?
C00I C017 1.418(4) . ?
C00J C01E 1.386(4) . ?
C00K H00C 0.9700 . ?
C00K H00D 0.9700 . ?
C00L H00L 0.9300 . ?
C00L C00O 1.411(4) . ?
C00M C016 1.524(4) . ?
C00M C01D 1.370(3) . ?
C00N H00N 0.9300 . ?
C00O C00P 1.426(3) . ?
C00O C00Y 1.422(3) . ?
C00P C00Z 1.433(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C010 1.352(4) . ?
C00S H00A 0.9700 . ?
C00S H00B 0.9700 . ?
C00S C00X 1.432(3) . ?
C00T C00W 1.522(4) . ?
C00T C015 1.383(3) . ?
C00U C011 1.415(4) . ?
C00U C01F 1.411(4) . ?
C00V C014 1.402(4) . ?
C00V C01A 1.390(4) . ?
C00W C01H 1.535(4) . ?
C00W C01J 1.537(4) . ?
C00W C01T 1.540(4) . ?
C00X N013 1.133(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C019 1.354(4) . ?
C00Z C012 1.381(3) . ?
C00Z C01G 1.536(4) . ?
C010 H010 0.9300 . ?
C010 C01D 1.396(4) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C019 1.397(4) . ?
C014 C01Q 1.391(4) . ?
C015 H015 0.9300 . ?
C015 C01O 1.395(4) . ?
C016 C01P 1.531(4) . ?
C016 C01U 1.531(5) . ?
C016 C01W 1.544(4) . ?
C017 H017 0.9300 . ?
C017 C01K 1.350(5) . ?
C018 C01L 1.536(4) . ?
C018 C01M 1.377(4) . ?
C019 H019 0.9300 . ?
C01A H01W 0.9300 . ?
C01A C01R 1.381(5) . ?
C01B H01X 0.9600 . ?
C01B H01Y 0.9600 . ?
C01B H 0.9600 . ?
C01B C01G 1.532(4) . ?
C01C H01Z 0.9600 . ?
C01C HA 0.9600 . ?
C01C HB 0.9600 . ?
C01C C01G 1.540(4) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01N 1.381(4) . ?
C01F H01 0.9300 . ?
C01F C01O 1.341(4) . ?
C01G C01Z 1.540(4) . ?
C01H H1 0.9600 . ?
C01H HC 0.9600 . ?
C01H HD 0.9600 . ?
C01I H01I 0.9300 . ?
C01I C01V 1.367(5) . ?
C01J H2 0.9600 . ?
C01J HE 0.9600 . ?
C01J HF 0.9600 . ?
C01K H01K 0.9300 . ?
C01K C01M 1.401(5) . ?
C01L C01S 1.536(4) . ?
C01L C01X 1.527(4) . ?
C01L C020 1.534(4) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01V 1.377(5) . ?
C01O H3 0.9300 . ?
C01P H01A 0.9600 . ?
C01P H01B 0.9600 . ?
C01P H01C 0.9600 . ?
C01Q H4 0.9300 . ?
C01Q C01Y 1.379(5) . ?
C01R H5 0.9300 . ?
C01R C01Y 1.379(6) . ?
C01S H01F 0.9600 . ?
C01S H01G 0.9600 . ?
C01S H01H 0.9600 . ?
C01T H6 0.9600 . ?
C01T HG 0.9600 . ?
C01T HH 0.9600 . ?
C01U H01J 0.9600 . ?
C01U H01L 0.9600 . ?
C01U H01O 0.9600 . ?
C01V H01V 0.9300 . ?
C01W H01P 0.9600 . ?
C01W H01Q 0.9600 . ?
C01W H01R 0.9600 . ?
C01X H01S 0.9600 . ?
C01X H01T 0.9600 . ?
C01X H01U 0.9600 . ?
C01Y H7 0.9300 . ?
C01Z H8 0.9600 . ?
C01Z HI 0.9600 . ?
C01Z HJ 0.9600 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 Co01 C00S 87.88(8) . . ?
O005 Co01 O004 86.02(6) . . ?
O005 Co01 C00S 89.86(10) . . ?
N007 Co01 O004 177.94(8) . . ?
N007 Co01 O005 94.26(8) . . ?
N007 Co01 C00S 94.16(9) . . ?
N008 Co01 O004 94.39(7) . . ?
N008 Co01 O005 179.19(8) . . ?
N008 Co01 N007 85.31(8) . . ?
N008 Co01 C00S 90.86(10) . . ?
O003 Co02 O006 86.28(7) . . ?
O003 Co02 N009 171.41(8) . . ?
O003 Co02 N00A 93.93(8) . . ?
O003 Co02 C00K 90.10(9) . . ?
O006 Co02 N009 94.10(8) . . ?
O006 Co02 N00A 175.45(8) . . ?
O006 Co02 C00K 92.38(9) . . ?
N009 Co02 N00A 85.02(9) . . ?
N009 Co02 C00K 98.46(9) . . ?
N00A Co02 C00K 92.16(10) . . ?
C00E O003 Co02 127.68(15) . . ?
C00C O004 Co01 128.03(14) . . ?
C00D O005 Co01 128.00(16) . . ?
C00P O006 Co02 129.27(15) . . ?
C00F N007 Co01 112.83(15) . . ?
C00N N007 Co01 125.01(19) . . ?
C00N N007 C00F 122.1(2) . . ?
C00J N008 Co01 113.28(15) . . ?
C00Q N008 Co01 124.81(15) . . ?
C00Q N008 C00J 121.9(2) . . ?
C00L N009 Co02 125.17(18) . . ?
C00L N009 C00V 121.2(2) . . ?
C00V N009 Co02 113.47(17) . . ?
C011 N00A Co02 124.77(18) . . ?
C011 N00A C014 121.1(2) . . ?
C014 N00A Co02 113.70(17) . . ?
O004 C00C C00G 122.87(19) . . ?
O004 C00C C00M 119.1(2) . . ?
C00G C00C C00M 118.0(2) . . ?
O005 C00D C00I 122.5(2) . . ?
O005 C00D C018 119.0(2) . . ?
C00I C00D C018 118.5(2) . . ?
O003 C00E C00T 119.1(2) . . ?
O003 C00E C00U 122.0(2) . . ?
C00U C00E C00T 118.8(2) . . ?
C00J C00F N007 114.77(19) . . ?
C00J C00F C01I 118.9(3) . . ?
C01I C00F N007 126.3(2) . . ?
C00C C00G C00R 120.4(2) . . ?
C00Q C00G C00C 122.8(2) . . ?
C00Q C00G C00R 116.9(2) . . ?
N00B C00H C00K 177.4(3) . . ?
C00N C00I C00D 123.2(2) . . ?
C00N C00I C017 116.7(2) . . ?
C017 C00I C00D 120.1(3) . . ?
C00F C00J N008 113.7(2) . . ?
C01E C00J N008 125.6(2) . . ?
C01E C00J C00F 120.7(2) . . ?
Co02 C00K H00C 109.0 . . ?
Co02 C00K H00D 109.0 . . ?
C00H C00K Co02 112.99(16) . . ?
C00H C00K H00C 109.0 . . ?
C00H C00K H00D 109.0 . . ?
H00C C00K H00D 107.8 . . ?
N009 C00L H00L 116.8 . . ?
N009 C00L C00O 126.4(2) . . ?
C00O C00L H00L 116.8 . . ?
C00C C00M C016 120.0(2) . . ?
C01D C00M C00C 118.1(2) . . ?
C01D C00M C016 121.9(2) . . ?
N007 C00N C00I 126.5(2) . . ?
N007 C00N H00N 116.8 . . ?
C00I C00N H00N 116.8 . . ?
C00L C00O C00P 122.9(2) . . ?
C00L C00O C00Y 117.0(2) . . ?
C00Y C00O C00P 120.1(3) . . ?
O006 C00P C00O 121.5(2) . . ?
O006 C00P C00Z 119.7(2) . . ?
C00O C00P C00Z 118.8(2) . . ?
N008 C00Q C00G 126.7(2) . . ?
N008 C00Q H00Q 116.6 . . ?
C00G C00Q H00Q 116.6 . . ?
C00G C00R H00R 119.7 . . ?
C010 C00R C00G 120.6(2) . . ?
C010 C00R H00R 119.7 . . ?
Co01 C00S H00A 108.4 . . ?
Co01 C00S H00B 108.4 . . ?
H00A C00S H00B 107.5 . . ?
C00X C00S Co01 115.54(17) . . ?
C00X C00S H00A 108.4 . . ?
C00X C00S H00B 108.4 . . ?
C00E C00T C00W 120.8(2) . . ?
C015 C00T C00E 116.9(2) . . ?
C015 C00T C00W 122.2(2) . . ?
C011 C00U C00E 122.7(2) . . ?
C01F C00U C00E 120.1(3) . . ?
C01F C00U C011 117.1(2) . . ?
C014 C00V N009 114.0(2) . . ?
C01A C00V N009 126.1(3) . . ?
C01A C00V C014 119.8(3) . . ?
C00T C00W C01H 109.9(2) . . ?
C00T C00W C01J 109.9(2) . . ?
C00T C00W C01T 112.1(2) . . ?
C01H C00W C01J 110.4(2) . . ?
C01H C00W C01T 106.6(3) . . ?
C01J C00W C01T 107.9(3) . . ?
N013 C00X C00S 177.9(3) . . ?
C00O C00Y H00Y 119.9 . . ?
C019 C00Y C00O 120.3(3) . . ?
C019 C00Y H00Y 119.9 . . ?
C00P C00Z C01G 121.0(2) . . ?
C012 C00Z C00P 117.4(3) . . ?
C012 C00Z C01G 121.5(2) . . ?
C00R C010 H010 120.5 . . ?
C00R C010 C01D 119.0(2) . . ?
C01D C010 H010 120.5 . . ?
N00A C011 C00U 126.1(2) . . ?
N00A C011 H011 116.9 . . ?
C00U C011 H011 116.9 . . ?
C00Z C012 H012 118.1 . . ?
C00Z C012 C019 123.8(3) . . ?
C019 C012 H012 118.1 . . ?
C00V C014 N00A 113.1(2) . . ?
C01Q C014 N00A 126.8(3) . . ?
C01Q C014 C00V 120.1(3) . . ?
C00T C015 H015 118.1 . . ?
C00T C015 C01O 123.7(3) . . ?
C01O C015 H015 118.1 . . ?
C00M C016 C01P 110.0(2) . . ?
C00M C016 C01U 109.2(2) . . ?
C00M C016 C01W 112.1(2) . . ?
C01P C016 C01U 111.0(3) . . ?
C01P C016 C01W 106.6(3) . . ?
C01U C016 C01W 107.8(3) . . ?
C00I C017 H017 119.8 . . ?
C01K C017 C00I 120.5(3) . . ?
C01K C017 H017 119.8 . . ?
C00D C018 C01L 120.9(2) . . ?
C01M C018 C00D 117.7(3) . . ?
C01M C018 C01L 121.5(3) . . ?
C00Y C019 C012 119.4(3) . . ?
C00Y C019 H019 120.3 . . ?
C012 C019 H019 120.3 . . ?
C00V C01A H01W 120.5 . . ?
C01R C01A C00V 119.0(3) . . ?
C01R C01A H01W 120.5 . . ?
H01X C01B H01Y 109.5 . . ?
H01X C01B H 109.5 . . ?
H01Y C01B H 109.5 . . ?
C01G C01B H01X 109.5 . . ?
C01G C01B H01Y 109.5 . . ?
C01G C01B H 109.5 . . ?
H01Z C01C HA 109.5 . . ?
H01Z C01C HB 109.5 . . ?
HA C01C HB 109.5 . . ?
C01G C01C H01Z 109.5 . . ?
C01G C01C HA 109.5 . . ?
C01G C01C HB 109.5 . . ?
C00M C01D C010 123.9(2) . . ?
C00M C01D H01D 118.0 . . ?
C010 C01D H01D 118.0 . . ?
C00J C01E H01E 120.4 . . ?
C01N C01E C00J 119.2(3) . . ?
C01N C01E H01E 120.4 . . ?
C00U C01F H01 119.6 . . ?
C01O C01F C00U 120.9(3) . . ?
C01O C01F H01 119.6 . . ?
C00Z C01G C01C 108.8(2) . . ?
C00Z C01G C01Z 111.9(2) . . ?
C01B C01G C00Z 111.0(2) . . ?
C01B C01G C01C 110.3(2) . . ?
C01B C01G C01Z 107.5(3) . . ?
C01Z C01G C01C 107.3(2) . . ?
C00W C01H H1 109.5 . . ?
C00W C01H HC 109.5 . . ?
C00W C01H HD 109.5 . . ?
H1 C01H HC 109.5 . . ?
H1 C01H HD 109.5 . . ?
HC C01H HD 109.5 . . ?
C00F C01I H01I 120.1 . . ?
C01V C01I C00F 119.8(3) . . ?
C01V C01I H01I 120.1 . . ?
C00W C01J H2 109.5 . . ?
C00W C01J HE 109.5 . . ?
C00W C01J HF 109.5 . . ?
H2 C01J HE 109.5 . . ?
H2 C01J HF 109.5 . . ?
HE C01J HF 109.5 . . ?
C017 C01K H01K 120.3 . . ?
C017 C01K C01M 119.5(3) . . ?
C01M C01K H01K 120.3 . . ?
C01S C01L C018 109.8(2) . . ?
C01X C01L C018 109.8(3) . . ?
C01X C01L C01S 110.5(3) . . ?
C01X C01L C020 107.7(3) . . ?
C020 C01L C018 112.0(2) . . ?
C020 C01L C01S 107.1(3) . . ?
C018 C01M C01K 123.5(3) . . ?
C018 C01M H01M 118.2 . . ?
C01K C01M H01M 118.2 . . ?
C01E C01N H01N 119.8 . . ?
C01V C01N C01E 120.4(3) . . ?
C01V C01N H01N 119.8 . . ?
C015 C01O H3 120.2 . . ?
C01F C01O C015 119.5(3) . . ?
C01F C01O H3 120.2 . . ?
C016 C01P H01A 109.5 . . ?
C016 C01P H01B 109.5 . . ?
C016 C01P H01C 109.5 . . ?
H01A C01P H01B 109.5 . . ?
H01A C01P H01C 109.5 . . ?
H01B C01P H01C 109.5 . . ?
C014 C01Q H4 120.5 . . ?
C01Y C01Q C014 119.0(4) . . ?
C01Y C01Q H4 120.5 . . ?
C01A C01R H5 119.5 . . ?
C01Y C01R C01A 121.0(3) . . ?
C01Y C01R H5 119.5 . . ?
C01L C01S H01F 109.5 . . ?
C01L C01S H01G 109.5 . . ?
C01L C01S H01H 109.5 . . ?
H01F C01S H01G 109.5 . . ?
H01F C01S H01H 109.5 . . ?
H01G C01S H01H 109.5 . . ?
C00W C01T H6 109.5 . . ?
C00W C01T HG 109.5 . . ?
C00W C01T HH 109.5 . . ?
H6 C01T HG 109.5 . . ?
H6 C01T HH 109.5 . . ?
HG C01T HH 109.5 . . ?
C016 C01U H01J 109.5 . . ?
C016 C01U H01L 109.5 . . ?
C016 C01U H01O 109.5 . . ?
H01J C01U H01L 109.5 . . ?
H01J C01U H01O 109.5 . . ?
H01L C01U H01O 109.5 . . ?
C01I C01V C01N 121.0(3) . . ?
C01I C01V H01V 119.5 . . ?
C01N C01V H01V 119.5 . . ?
C016 C01W H01P 109.5 . . ?
C016 C01W H01Q 109.5 . . ?
C016 C01W H01R 109.5 . . ?
H01P C01W H01Q 109.5 . . ?
H01P C01W H01R 109.5 . . ?
H01Q C01W H01R 109.5 . . ?
C01L C01X H01S 109.5 . . ?
C01L C01X H01T 109.5 . . ?
C01L C01X H01U 109.5 . . ?
H01S C01X H01T 109.5 . . ?
H01S C01X H01U 109.5 . . ?
H01T C01X H01U 109.5 . . ?
C01Q C01Y H7 119.6 . . ?
C01R C01Y C01Q 120.7(3) . . ?
C01R C01Y H7 119.6 . . ?
C01G C01Z H8 109.5 . . ?
C01G C01Z HI 109.5 . . ?
C01G C01Z HJ 109.5 . . ?
H8 C01Z HI 109.5 . . ?
H8 C01Z HJ 109.5 . . ?
HI C01Z HJ 109.5 . . ?
C01L C020 H02A 109.5 . . ?
C01L C020 H02B 109.5 . . ?
C01L C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 O004 C00C C00G 1.7(3) . . . . ?
Co01 O004 C00C C00M -178.27(15) . . . . ?
Co01 O005 C00D C00I -0.5(3) . . . . ?
Co01 O005 C00D C018 -179.85(17) . . . . ?
Co01 N007 C00F C00J 3.3(3) . . . . ?
Co01 N007 C00F C01I -177.1(2) . . . . ?
Co01 N007 C00N C00I 4.0(4) . . . . ?
Co01 N008 C00J C00F -1.4(2) . . . . ?
Co01 N008 C00J C01E 179.0(2) . . . . ?
Co01 N008 C00Q C00G -6.3(3) . . . . ?
Co02 O003 C00E C00T -164.38(16) . . . . ?
Co02 O003 C00E C00U 16.0(3) . . . . ?
Co02 O006 C00P C00O -5.2(3) . . . . ?
Co02 O006 C00P C00Z 176.53(15) . . . . ?
Co02 N009 C00L C00O -7.6(3) . . . . ?
Co02 N009 C00V C014 -9.4(3) . . . . ?
Co02 N009 C00V C01A 169.1(2) . . . . ?
Co02 N00A C011 C00U -3.6(4) . . . . ?
Co02 N00A C014 C00V -0.5(3) . . . . ?
Co02 N00A C014 C01Q -179.3(2) . . . . ?
O003 Co02 O006 C00P 170.15(18) . . . . ?
O003 Co02 N00A C011 12.3(2) . . . . ?
O003 Co02 N00A C014 -175.22(16) . . . . ?
O003 C00E C00T C00W 1.5(3) . . . . ?
O003 C00E C00T C015 -178.0(2) . . . . ?
O003 C00E C00U C011 -1.5(4) . . . . ?
O003 C00E C00U C01F 179.6(2) . . . . ?
O004 Co01 O005 C00D -176.5(2) . . . . ?
O004 Co01 N008 C00J -175.37(15) . . . . ?
O004 Co01 N008 C00Q 7.11(19) . . . . ?
O004 C00C C00G C00Q 1.6(3) . . . . ?
O004 C00C C00G C00R -179.2(2) . . . . ?
O004 C00C C00M C016 -1.0(3) . . . . ?
O004 C00C C00M C01D 179.7(2) . . . . ?
O005 Co01 O004 C00C 175.60(18) . . . . ?
O005 Co01 N007 C00F 176.07(16) . . . . ?
O005 Co01 N007 C00N -7.1(2) . . . . ?
O005 C00D C00I C00N -5.3(4) . . . . ?
O005 C00D C00I C017 176.0(2) . . . . ?
O005 C00D C018 C01L 5.1(4) . . . . ?
O005 C00D C018 C01M -174.9(2) . . . . ?
O006 Co02 O003 C00E 165.67(18) . . . . ?
O006 Co02 N009 C00L 7.43(19) . . . . ?
O006 Co02 N009 C00V -177.21(15) . . . . ?
O006 C00P C00Z C012 173.8(2) . . . . ?
O006 C00P C00Z C01G -8.4(3) . . . . ?
N007 Co01 O005 C00D 5.5(2) . . . . ?
N007 Co01 N008 C00J 2.58(15) . . . . ?
N007 Co01 N008 C00Q -174.93(19) . . . . ?
N007 C00F C00J N008 -1.3(3) . . . . ?
N007 C00F C00J C01E 178.3(2) . . . . ?
N007 C00F C01I C01V -179.3(3) . . . . ?
N008 Co01 O004 C00C -5.10(18) . . . . ?
N008 Co01 N007 C00F -3.24(16) . . . . ?
N008 Co01 N007 C00N 173.6(2) . . . . ?
N008 C00J C01E C01N -178.8(3) . . . . ?
N009 Co02 O006 C00P -1.24(18) . . . . ?
N009 Co02 N00A C011 -176.3(2) . . . . ?
N009 Co02 N00A C014 -3.78(17) . . . . ?
N009 C00L C00O C00P -0.4(4) . . . . ?
N009 C00L C00O C00Y 179.8(2) . . . . ?
N009 C00V C014 N00A 6.3(3) . . . . ?
N009 C00V C014 C01Q -174.7(2) . . . . ?
N009 C00V C01A C01R 176.4(3) . . . . ?
N00A Co02 O003 C00E -18.89(19) . . . . ?
N00A Co02 N009 C00L -168.1(2) . . . . ?
N00A Co02 N009 C00V 7.27(16) . . . . ?
N00A C014 C01Q C01Y 175.3(3) . . . . ?
C00C C00G C00Q N008 0.9(4) . . . . ?
C00C C00G C00R C010 -0.7(4) . . . . ?
C00C C00M C016 C01P 61.0(3) . . . . ?
C00C C00M C016 C01U -61.1(3) . . . . ?
C00C C00M C016 C01W 179.4(3) . . . . ?
C00C C00M C01D C010 -0.4(4) . . . . ?
C00D C00I C00N N007 3.5(4) . . . . ?
C00D C00I C017 C01K 0.4(4) . . . . ?
C00D C018 C01L C01S 54.7(3) . . . . ?
C00D C018 C01L C01X -67.0(3) . . . . ?
C00D C018 C01L C020 173.5(3) . . . . ?
C00D C018 C01M C01K -2.8(4) . . . . ?
C00E C00T C00W C01H 58.3(3) . . . . ?
C00E C00T C00W C01J -63.4(3) . . . . ?
C00E C00T C00W C01T 176.7(3) . . . . ?
C00E C00T C015 C01O -2.2(4) . . . . ?
C00E C00U C011 N00A -4.9(4) . . . . ?
C00E C00U C01F C01O -1.2(4) . . . . ?
C00F N007 C00N C00I -179.5(2) . . . . ?
C00F C00J C01E C01N 1.7(4) . . . . ?
C00F C01I C01V C01N 0.3(5) . . . . ?
C00G C00C C00M C016 179.0(2) . . . . ?
C00G C00C C00M C01D -0.3(3) . . . . ?
C00G C00R C010 C01D 0.0(4) . . . . ?
C00I C00D C018 C01L -174.3(2) . . . . ?
C00I C00D C018 C01M 5.6(4) . . . . ?
C00I C017 C01K C01M 2.6(5) . . . . ?
C00J N008 C00Q C00G 176.4(2) . . . . ?
C00J C00F C01I C01V 0.3(4) . . . . ?
C00J C01E C01N C01V -1.1(5) . . . . ?
C00K Co02 O003 C00E 73.29(19) . . . . ?
C00K Co02 O006 C00P -99.90(19) . . . . ?
C00K Co02 N009 C00L 100.5(2) . . . . ?
C00K Co02 N009 C00V -84.18(17) . . . . ?
C00K Co02 N00A C011 -78.0(2) . . . . ?
C00K Co02 N00A C014 94.53(17) . . . . ?
C00L N009 C00V C014 166.1(2) . . . . ?
C00L N009 C00V C01A -15.3(4) . . . . ?
C00L C00O C00P O006 7.1(3) . . . . ?
C00L C00O C00P C00Z -174.6(2) . . . . ?
C00L C00O C00Y C019 177.7(2) . . . . ?
C00M C00C C00G C00Q -178.4(2) . . . . ?
C00M C00C C00G C00R 0.8(3) . . . . ?
C00N N007 C00F C00J -173.6(2) . . . . ?
C00N N007 C00F C01I 6.0(4) . . . . ?
C00N C00I C017 C01K -178.3(3) . . . . ?
C00O C00P C00Z C012 -4.5(3) . . . . ?
C00O C00P C00Z C01G 173.3(2) . . . . ?
C00O C00Y C019 C012 -1.5(4) . . . . ?
C00P C00O C00Y C019 -2.0(4) . . . . ?
C00P C00Z C012 C019 1.1(4) . . . . ?
C00P C00Z C01G C01B 62.0(3) . . . . ?
C00P C00Z C01G C01C -59.6(3) . . . . ?
C00P C00Z C01G C01Z -177.9(2) . . . . ?
C00Q N008 C00J C00F 176.2(2) . . . . ?
C00Q N008 C00J C01E -3.4(4) . . . . ?
C00Q C00G C00R C010 178.6(2) . . . . ?
C00R C00G C00Q N008 -178.3(2) . . . . ?
C00R C010 C01D C00M 0.6(4) . . . . ?
C00S Co01 O004 C00C 85.60(19) . . . . ?
C00S Co01 O005 C00D -88.6(2) . . . . ?
C00S Co01 N007 C00F -93.76(17) . . . . ?
C00S Co01 N007 C00N 83.0(2) . . . . ?
C00S Co01 N008 C00J 96.68(16) . . . . ?
C00S Co01 N008 C00Q -80.8(2) . . . . ?
C00T C00E C00U C011 178.9(2) . . . . ?
C00T C00E C00U C01F 0.0(3) . . . . ?
C00T C015 C01O C01F 1.0(5) . . . . ?
C00U C00E C00T C00W -178.8(2) . . . . ?
C00U C00E C00T C015 1.7(3) . . . . ?
C00U C01F C01O C015 0.7(5) . . . . ?
C00V N009 C00L C00O 177.4(2) . . . . ?
C00V C014 C01Q C01Y -3.4(5) . . . . ?
C00V C01A C01R C01Y 0.6(5) . . . . ?
C00W C00T C015 C01O 178.3(3) . . . . ?
C00Y C00O C00P O006 -173.2(2) . . . . ?
C00Y C00O C00P C00Z 5.1(3) . . . . ?
C00Z C012 C019 C00Y 2.0(4) . . . . ?
C011 N00A C014 C00V 172.3(2) . . . . ?
C011 N00A C014 C01Q -6.5(4) . . . . ?
C011 C00U C01F C01O 179.8(3) . . . . ?
C012 C00Z C01G C01B -120.4(3) . . . . ?
C012 C00Z C01G C01C 118.1(3) . . . . ?
C012 C00Z C01G C01Z -0.3(4) . . . . ?
C014 N00A C011 C00U -175.5(2) . . . . ?
C014 C00V C01A C01R -5.2(4) . . . . ?
C014 C01Q C01Y C01R -1.2(6) . . . . ?
C015 C00T C00W C01H -122.2(3) . . . . ?
C015 C00T C00W C01J 116.1(3) . . . . ?
C015 C00T C00W C01T -3.8(4) . . . . ?
C016 C00M C01D C010 -179.7(3) . . . . ?
C017 C00I C00N N007 -177.8(3) . . . . ?
C017 C01K C01M C018 -1.4(5) . . . . ?
C018 C00D C00I C00N 174.1(2) . . . . ?
C018 C00D C00I C017 -4.6(4) . . . . ?
C01A C00V C014 N00A -172.3(2) . . . . ?
C01A C00V C014 C01Q 6.7(4) . . . . ?
C01A C01R C01Y C01Q 2.6(6) . . . . ?
C01D C00M C016 C01P -119.8(3) . . . . ?
C01D C00M C016 C01U 118.1(3) . . . . ?
C01D C00M C016 C01W -1.4(4) . . . . ?
C01E C01N C01V C01I 0.2(5) . . . . ?
C01F C00U C011 N00A 174.1(3) . . . . ?
C01G C00Z C012 C019 -176.7(2) . . . . ?
C01I C00F C00J N008 179.2(2) . . . . ?
C01I C00F C00J C01E -1.3(4) . . . . ?
C01L C018 C01M C01K 177.1(3) . . . . ?
C01M C018 C01L C01S -125.3(3) . . . . ?
C01M C018 C01L C01X 113.1(3) . . . . ?
C01M C018 C01L C020 -6.5(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.500 0.000 0.000 384.9 59.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2129
_database_code_depnum_ccdc_archive 'CCDC 2220854'
loop_
_audit_author_name
_audit_author_address
'Jia Zhang'
;Nankai University
China
;
_audit_update_record             
;
2022-11-20 deposited with the CCDC.	2023-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-10-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_chemical_formula_moiety         'C32 H37 Co N2 O3.187'
_chemical_formula_sum            'C32 H37 Co N2 O3.187'
_chemical_formula_weight         560.619
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co -2.41038 3.56695 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.8330(2)
_cell_length_b                   12.9871(4)
_cell_length_c                   13.3740(4)
_cell_angle_alpha                79.770(2)
_cell_angle_beta                 73.532(2)
_cell_angle_gamma                71.813(2)
_cell_volume                     1391.06(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7330
_cell_measurement_theta_min      5.6660
_exptl_absorpt_coefficient_mu    5.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            organge
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             589.298
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.9813
_diffrn_reflns_Laue_measured_fraction_max 0.9362
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11798
_diffrn_reflns_point_group_measured_fraction_full 0.9813
_diffrn_reflns_point_group_measured_fraction_max 0.9362
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.72
_diffrn_reflns_theta_min         4.75
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9813
_diffrn_measured_fraction_theta_max 0.9362
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -20.00   0.50    1.00    --    0.00 -70.00  23.00   54
  2  ω    -13.00  27.00   0.50    1.00    --    0.00  70.00 155.00   80
  3  ω     51.00 127.00   0.50    2.50    --  101.30 -70.00  23.00  152
  4  ω     78.00 180.00   0.50    2.50    --  101.30  70.00 155.00  204
  5  ω    -35.00  38.00   0.50    1.00    --    0.00  82.00-150.00  146
  6  ω    -15.00  30.00   0.50    1.00    --    0.00 -70.00  23.00   90
  7  ω    -24.00  83.00   0.50    1.00    --    0.00  38.00  30.00  214
  8  ω     75.00 127.00   0.50    2.50    --  101.30 -38.00-180.00  104
  9  ω     48.00 137.00   0.50    2.50    --  101.30 -82.00 -60.00  178
 10  ω     13.00  87.00   0.50    2.50    --  101.30 -19.00 -60.00  148
 11  ω     15.00  42.00   0.50    2.50    --  101.30 -82.00 -60.00   54
 12  ω     66.00 190.00   0.50    2.50    --  101.30  19.00 -60.00  248
 13  ω     17.00 137.00   0.50    2.50    --  101.30 -82.00  60.00  240
 14  ω    113.00 138.00   0.50    2.50    --  101.30 -19.00 -60.00   50
 15  ω     18.00 129.00   0.50    2.50    --  101.30 -82.00-150.00  222
 16  ω     14.00  71.00   0.50    2.50    --  101.30 -38.00-180.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1034066000
_diffrn_orient_matrix_UB_12      0.1199515000
_diffrn_orient_matrix_UB_13      0.0007485000
_diffrn_orient_matrix_UB_21      0.0572306000
_diffrn_orient_matrix_UB_22      0.0108214000
_diffrn_orient_matrix_UB_23      0.0953077000
_diffrn_orient_matrix_UB_31      0.1478699000
_diffrn_orient_matrix_UB_32      0.0351453000
_diffrn_orient_matrix_UB_33      -0.0740516000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              -15
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5152
_reflns_number_total             5419
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.4823
_refine_diff_density_min         -0.3851
_refine_diff_density_rms         0.0609
_refine_ls_d_res_high            0.7955
_refine_ls_d_res_low             9.3161
_refine_ls_goodness_of_fit_ref   1.0375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    62
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.0375
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1255
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H00c)=Sof(H00d)=1-FVAR(1)
 Sof(O004)=Sof(H01a)=Sof(H01b)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C00L(H00a,H00b), C00M(H00c,H00d), C010(H01a,H01b)
3.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00N(H00N), C00O(H00O), C00R(H00R), C00T(H00T), C00V(H00V)
3.c Idealised Me refined as rotating group:
 C00S(H00k,H00l,H00m), C00U(H00p,H00q,H00s), C00W(H00u,H00w,H00x), C00X(H00y,H,
 Ha), C00Z(H00z,Hb,Hc), C011(H01c,H01d,H01e), C012(H01f,H01g,H01h)
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_disorder_group
Co01 Co 0.50413(3) 0.59248(2) 0.26845(2) 0.01828(12) Uani 1.000000 . .
O002 O 0.57646(17) 0.64489(10) 0.36405(10) 0.0213(3) Uani 1.000000 . .
O003 O 0.36697(17) 0.73379(10) 0.25428(11) 0.0226(3) Uani 1.000000 . .
O004 O 0.80817(18) 0.47878(12) 0.05125(11) 0.0286(5) Uani 0.975(6) . 1
N005 N 0.6044(2) 0.44564(13) 0.30611(12) 0.0205(3) Uani 1.000000 . .
N006 N 0.4208(2) 0.53700(13) 0.18153(12) 0.0210(3) Uani 1.000000 . .
C007 C 0.2637(2) 0.77329(15) 0.19446(14) 0.0223(4) Uani 1.000000 . .
C008 C 0.5850(2) 0.37200(15) 0.24653(14) 0.0214(4) Uani 1.000000 . .
C009 C 0.6663(2) 0.40937(15) 0.38806(15) 0.0220(4) Uani 1.000000 . .
H009 H 0.6902(2) 0.33478(15) 0.40758(15) 0.0264(4) Uiso 1.000000 R .
C00A C 0.7158(2) 0.64777(15) 0.49112(15) 0.0221(4) Uani 1.000000 . .
C00B C 0.6617(2) 0.58986(15) 0.43102(15) 0.0213(4) Uani 1.000000 . .
C00C C 0.6998(2) 0.47413(15) 0.44943(15) 0.0214(4) Uani 1.000000 . .
C00D C 0.4842(2) 0.42279(15) 0.17777(15) 0.0222(4) Uani 1.000000 . .
C00E C 0.7903(2) 0.58804(17) 0.56899(15) 0.0246(4) Uani 1.000000 . .
H00E H 0.8234(2) 0.62481(17) 0.60893(15) 0.0295(5) Uiso 1.000000 R .
C00F C 0.7761(2) 0.41787(16) 0.53197(14) 0.0233(4) Uani 1.000000 . .
H00F H 0.7966(2) 0.34265(16) 0.54525(14) 0.0279(5) Uiso 1.000000 R .
C00G C 0.3122(2) 0.59428(16) 0.12913(15) 0.0239(4) Uani 1.000000 . .
H00G H 0.2847(2) 0.55748(16) 0.08627(15) 0.0287(5) Uiso 1.000000 R .
C00H C 0.6596(2) 0.26065(16) 0.24948(16) 0.0255(4) Uani 1.000000 . .
H00H H 0.7307(2) 0.22755(16) 0.29282(16) 0.0306(5) Uiso 1.000000 R .
C00I C 0.4542(3) 0.36065(17) 0.11417(16) 0.0269(4) Uani 1.000000 . .
H00I H 0.3876(3) 0.39372(17) 0.06806(16) 0.0323(5) Uiso 1.000000 R .
C00J C 0.8191(2) 0.47396(17) 0.59144(15) 0.0250(4) Uani 1.000000 . .
H00J H 0.8669(2) 0.43761(17) 0.64618(15) 0.0299(5) Uiso 1.000000 R .
C00K C 0.2331(2) 0.70679(16) 0.13185(15) 0.0237(4) Uani 1.000000 . .
C00L C 0.6765(2) 0.63105(16) 0.14868(15) 0.0251(4) Uani 1.000000 . .
H00a H 0.6298(2) 0.66575(16) 0.08956(15) 0.0301(5) Uiso 1.000000 R .
H00b H 0.7220(2) 0.68138(16) 0.16825(15) 0.0301(5) Uiso 1.000000 R .
C00M C 0.8056(2) 0.53074(16) 0.12024(15) 0.0248(4) Uani 1.000000 . .
H00c H 0.7535(2) 0.47296(16) 0.12944(15) 0.0298(5) Uiso 0.025(6) R 2
H00d H 0.8575(2) 0.54095(16) 0.04626(15) 0.0298(5) Uiso 0.025(6) R 2
C00N C 0.5247(3) 0.24961(17) 0.12068(17) 0.0307(5) Uani 1.000000 . .
H00N H 0.5031(3) 0.20774(17) 0.07959(17) 0.0368(5) Uiso 1.000000 R .
C00O C 0.0270(3) 0.85896(18) 0.07441(18) 0.0328(5) Uani 1.000000 . .
H00O H -0.0535(3) 0.88808(18) 0.03697(18) 0.0393(6) Uiso 1.000000 R .
C00P C 0.6967(3) 0.77051(16) 0.46522(16) 0.0254(4) Uani 1.000000 . .
C00Q C 0.1767(3) 0.88649(16) 0.19197(17) 0.0286(4) Uani 1.000000 . .
C00R C 0.6273(3) 0.19907(16) 0.18731(17) 0.0295(4) Uani 1.000000 . .
H00R H 0.6744(3) 0.12411(16) 0.19029(17) 0.0354(5) Uiso 1.000000 R .
C00S C 0.7625(3) 0.81400(18) 0.53928(18) 0.0336(5) Uani 1.000000 . .
H00k H 0.7019(15) 0.8021(13) 0.6102(2) 0.0504(7) Uiso 1.000000 GR .
H00l H 0.8766(6) 0.7765(10) 0.5330(10) 0.0504(7) Uiso 1.000000 GR .
H00m H 0.750(2) 0.8906(3) 0.5209(9) 0.0504(7) Uiso 1.000000 GR .
C00T C 0.1132(3) 0.75232(17) 0.07248(16) 0.0284(4) Uani 1.000000 . .
H00T H 0.0936(3) 0.70873(17) 0.03205(16) 0.0341(5) Uiso 1.000000 R .
C00U C 0.5158(3) 0.83545(16) 0.47682(17) 0.0286(4) Uani 1.000000 . .
H00p H 0.4687(6) 0.8084(9) 0.4341(10) 0.0429(6) Uiso 1.000000 GR .
H00q H 0.4570(5) 0.8277(11) 0.5488(3) 0.0429(6) Uiso 1.000000 GR .
H00s H 0.5086(3) 0.9110(3) 0.4548(13) 0.0429(6) Uiso 1.000000 GR .
C00V C 0.0601(3) 0.92493(17) 0.13336(18) 0.0336(5) Uani 1.000000 . .
H00V H 0.0010(3) 0.99805(17) 0.13309(18) 0.0403(6) Uiso 1.000000 R .
C00W C 0.7948(3) 0.79204(17) 0.35278(17) 0.0313(5) Uani 1.000000 . .
H00u H 0.9087(4) 0.7536(11) 0.3465(4) 0.0470(7) Uiso 1.000000 GR .
H00w H 0.7537(14) 0.7673(13) 0.3049(2) 0.0470(7) Uiso 1.000000 GR .
H00x H 0.7834(17) 0.8687(2) 0.3366(5) 0.0470(7) Uiso 1.000000 GR .
C00X C 0.3905(3) 0.95934(19) 0.2246(2) 0.0387(5) Uani 1.000000 . .
H00y H 0.4568(4) 0.8861(3) 0.2360(15) 0.0580(8) Uiso 1.000000 GR .
H H 0.4202(7) 0.9852(15) 0.1519(4) 0.0580(8) Uiso 1.000000 GR .
Ha H 0.4085(6) 1.0054(13) 0.2663(11) 0.0580(8) Uiso 1.000000 GR .
C00Y C 0.2081(3) 0.96152(17) 0.2560(2) 0.0348(5) Uani 1.000000 . .
C00Z C 0.1545(3) 0.92511(19) 0.37309(19) 0.0370(5) Uani 1.000000 . .
H00z H 0.0390(5) 0.9312(15) 0.3918(4) 0.0555(8) Uiso 1.000000 GR .
Hb H 0.2146(17) 0.8508(5) 0.3872(3) 0.0555(8) Uiso 1.000000 GR .
Hc H 0.176(2) 0.9706(10) 0.4135(2) 0.0555(8) Uiso 1.000000 GR .
C010 C 0.9393(3) 0.49209(19) 0.17930(17) 0.0339(5) Uani 1.000000 . .
H01a H 1.0178(3) 0.53423(19) 0.15024(17) 0.0407(6) Uiso 0.975(6) R 1
H01b H 0.8904(3) 0.50690(19) 0.25181(17) 0.0407(6) Uiso 0.975(6) R 1
C011 C 1.0309(3) 0.3721(2) 0.1766(2) 0.0408(5) Uani 1.000000 . .
H01c H 0.9547(5) 0.3294(2) 0.2059(14) 0.0611(8) Uiso 1.000000 GR .
H01d H 1.084(2) 0.3570(4) 0.1054(2) 0.0611(8) Uiso 1.000000 GR .
H01e H 1.1117(17) 0.3541(4) 0.2167(13) 0.0611(8) Uiso 1.000000 GR .
C012 C 0.1090(4) 1.0803(2) 0.2375(3) 0.0608(9) Uani 1.000000 . .
H01f H 0.140(2) 1.1057(7) 0.1648(5) 0.0912(13) Uiso 1.000000 GR .
H01g H -0.0061(5) 1.0851(4) 0.257(2) 0.0912(13) Uiso 1.000000 GR .
H01h H 0.131(3) 1.1244(4) 0.2794(17) 0.0912(13) Uiso 1.000000 GR .
O0 O 0.9682(9) 0.5374(6) 0.2312(5) 0.033(3) Uani 0.212(7) . 2


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co01 O002 1.8841(13) . ?
Co01 O003 1.8682(13) . ?
Co01 N005 1.8794(16) . ?
Co01 N006 1.8776(16) . ?
Co01 C00L 1.9859(19) . ?
O002 C00B 1.304(2) . ?
O003 C007 1.308(2) . ?
O004 C00M 1.228(2) . ?
N005 C008 1.424(2) . ?
N005 C009 1.311(3) . ?
N006 C00D 1.417(2) . ?
N006 C00G 1.310(3) . ?
C007 C00K 1.432(3) . ?
C007 C00Q 1.430(3) . ?
C008 C00D 1.398(3) . ?
C008 C00H 1.388(3) . ?
C009 H009 0.9300 . ?
C009 C00C 1.417(3) . ?
C00A C00B 1.448(3) . ?
C00A C00E 1.379(3) . ?
C00A C00P 1.536(3) . ?
C00B C00C 1.426(3) . ?
C00C C00F 1.426(3) . ?
C00D C00I 1.397(3) . ?
C00E H00E 0.9300 . ?
C00E C00J 1.414(3) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.363(3) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.411(3) . ?
C00H H00H 0.9300 . ?
C00H C00R 1.387(3) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.379(3) . ?
C00J H00J 0.9300 . ?
C00K C00T 1.422(3) . ?
C00L H00a 0.9700 . ?
C00L H00b 0.9700 . ?
C00L C00M 1.464(3) . ?
C00M H00c 0.9700 . ?
C00M H00d 0.9700 . ?
C00M C010 1.512(3) . ?
C00N H00N 0.9300 . ?
C00N C00R 1.388(3) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.357(3) . ?
C00O C00V 1.403(3) . ?
C00P C00S 1.538(3) . ?
C00P C00U 1.534(3) . ?
C00P C00W 1.534(3) . ?
C00Q C00V 1.386(3) . ?
C00Q C00Y 1.536(3) . ?
C00R H00R 0.9300 . ?
C00S H00k 0.9600 . ?
C00S H00l 0.9600 . ?
C00S H00m 0.9600 . ?
C00T H00T 0.9300 . ?
C00U H00p 0.9600 . ?
C00U H00q 0.9600 . ?
C00U H00s 0.9600 . ?
C00V H00V 0.9300 . ?
C00W H00u 0.9600 . ?
C00W H00w 0.9600 . ?
C00W H00x 0.9600 . ?
C00X H00y 0.9600 . ?
C00X H 0.9600 . ?
C00X Ha 0.9600 . ?
C00X C00Y 1.539(3) . ?
C00Y C00Z 1.535(3) . ?
C00Y C012 1.533(3) . ?
C00Z H00z 0.9600 . ?
C00Z Hb 0.9600 . ?
C00Z Hc 0.9600 . ?
C010 H01a 0.9700 . ?
C010 H01b 0.9700 . ?
C010 C011 1.516(3) . ?
C010 O0 1.110(7) . ?
C011 H01c 0.9600 . ?
C011 H01d 0.9600 . ?
C011 H01e 0.9600 . ?
C012 H01f 0.9600 . ?
C012 H01g 0.9600 . ?
C012 H01h 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 Co01 O002 85.74(6) . . ?
N005 Co01 O002 93.89(6) . . ?
N005 Co01 O003 167.80(6) . . ?
N006 Co01 O002 175.82(6) . . ?
N006 Co01 O003 94.50(7) . . ?
N006 Co01 N005 84.99(7) . . ?
C00L Co01 O002 91.97(7) . . ?
C00L Co01 O003 90.15(7) . . ?
C00L Co01 N005 102.05(8) . . ?
C00L Co01 N006 92.20(7) . . ?
C00B O002 Co01 128.79(12) . . ?
C007 O003 Co01 128.68(12) . . ?
C008 N005 Co01 113.52(12) . . ?
C009 N005 Co01 125.17(13) . . ?
C009 N005 C008 120.61(16) . . ?
C00D N006 Co01 113.67(13) . . ?
C00G N006 Co01 125.50(14) . . ?
C00G N006 C00D 120.82(17) . . ?
C00K C007 O003 122.27(17) . . ?
C00Q C007 O003 119.15(17) . . ?
C00Q C007 C00K 118.57(17) . . ?
C00D C008 N005 113.47(16) . . ?
C00H C008 N005 126.15(18) . . ?
C00H C008 C00D 120.34(17) . . ?
H009 C009 N005 117.23(11) . . ?
C00C C009 N005 125.55(17) . . ?
C00C C009 H009 117.23(11) . . ?
C00E C00A C00B 117.64(17) . . ?
C00P C00A C00B 120.65(17) . . ?
C00P C00A C00E 121.67(17) . . ?
C00A C00B O002 119.28(16) . . ?
C00C C00B O002 122.09(17) . . ?
C00C C00B C00A 118.61(17) . . ?
C00B C00C C009 122.87(17) . . ?
C00F C00C C009 116.72(17) . . ?
C00F C00C C00B 120.41(17) . . ?
C008 C00D N006 113.82(16) . . ?
C00I C00D N006 126.34(18) . . ?
C00I C00D C008 119.83(18) . . ?
H00E C00E C00A 118.20(12) . . ?
C00J C00E C00A 123.60(18) . . ?
C00J C00E H00E 118.20(11) . . ?
H00F C00F C00C 119.88(11) . . ?
C00J C00F C00C 120.24(18) . . ?
C00J C00F H00F 119.88(11) . . ?
H00G C00G N006 117.06(11) . . ?
C00K C00G N006 125.89(18) . . ?
C00K C00G H00G 117.06(11) . . ?
H00H C00H C008 120.23(11) . . ?
C00R C00H C008 119.54(19) . . ?
C00R C00H H00H 120.23(12) . . ?
H00I C00I C00D 120.46(12) . . ?
C00N C00I C00D 119.08(19) . . ?
C00N C00I H00I 120.46(12) . . ?
C00F C00J C00E 119.26(18) . . ?
H00J C00J C00E 120.37(11) . . ?
H00J C00J C00F 120.37(11) . . ?
C00G C00K C007 122.93(18) . . ?
C00T C00K C007 120.14(18) . . ?
C00T C00K C00G 116.87(18) . . ?
H00a C00L Co01 110.07(6) . . ?
H00b C00L Co01 110.07(6) . . ?
H00b C00L H00a 108.4 . . ?
C00M C00L Co01 108.17(13) . . ?
C00M C00L H00a 110.07(11) . . ?
C00M C00L H00b 110.07(11) . . ?
C00L C00M O004 122.46(19) . . ?
H00c C00M O004 53.78(11) . . ?
H00c C00M C00L 107.95(11) . . ?
H00d C00M O004 53.45(11) . . ?
H00d C00M C00L 107.95(11) . . ?
H00d C00M H00c 107.2 . . ?
C010 C00M O004 120.12(19) . . ?
C010 C00M C00L 117.43(17) . . ?
C010 C00M H00c 107.95(12) . . ?
C010 C00M H00d 107.95(11) . . ?
H00N C00N C00I 119.34(12) . . ?
C00R C00N C00I 121.33(19) . . ?
C00R C00N H00N 119.34(12) . . ?
C00T C00O H00O 120.27(12) . . ?
C00V C00O H00O 120.27(12) . . ?
C00V C00O C00T 119.46(19) . . ?
C00S C00P C00A 111.34(17) . . ?
C00U C00P C00A 111.48(16) . . ?
C00U C00P C00S 106.89(16) . . ?
C00W C00P C00A 109.35(16) . . ?
C00W C00P C00S 108.04(17) . . ?
C00W C00P C00U 109.66(17) . . ?
C00V C00Q C007 118.05(19) . . ?
C00Y C00Q C007 120.45(18) . . ?
C00Y C00Q C00V 121.46(18) . . ?
C00N C00R C00H 119.82(19) . . ?
H00R C00R C00H 120.09(12) . . ?
H00R C00R C00N 120.09(12) . . ?
H00k C00S C00P 109.5 . . ?
H00l C00S C00P 109.5 . . ?
H00l C00S H00k 109.5 . . ?
H00m C00S C00P 109.5 . . ?
H00m C00S H00k 109.5 . . ?
H00m C00S H00l 109.5 . . ?
C00O C00T C00K 120.44(19) . . ?
H00T C00T C00K 119.78(12) . . ?
H00T C00T C00O 119.78(12) . . ?
H00p C00U C00P 109.5 . . ?
H00q C00U C00P 109.5 . . ?
H00q C00U H00p 109.5 . . ?
H00s C00U C00P 109.5 . . ?
H00s C00U H00p 109.5 . . ?
H00s C00U H00q 109.5 . . ?
C00Q C00V C00O 123.24(19) . . ?
H00V C00V C00O 118.38(12) . . ?
H00V C00V C00Q 118.38(13) . . ?
H00u C00W C00P 109.5 . . ?
H00w C00W C00P 109.5 . . ?
H00w C00W H00u 109.5 . . ?
H00x C00W C00P 109.5 . . ?
H00x C00W H00u 109.5 . . ?
H00x C00W H00w 109.5 . . ?
H C00X H00y 109.5 . . ?
Ha C00X H00y 109.5 . . ?
Ha C00X H 109.5 . . ?
C00Y C00X H00y 109.5 . . ?
C00Y C00X H 109.5 . . ?
C00Y C00X Ha 109.5 . . ?
C00X C00Y C00Q 110.52(19) . . ?
C00Z C00Y C00Q 109.11(18) . . ?
C00Z C00Y C00X 110.88(19) . . ?
C012 C00Y C00Q 111.87(19) . . ?
C012 C00Y C00X 107.0(2) . . ?
C012 C00Y C00Z 107.5(2) . . ?
H00z C00Z C00Y 109.5 . . ?
Hb C00Z C00Y 109.5 . . ?
Hb C00Z H00z 109.5 . . ?
Hc C00Z C00Y 109.5 . . ?
Hc C00Z H00z 109.5 . . ?
Hc C00Z Hb 109.5 . . ?
H01a C010 C00M 108.57(11) . . ?
H01b C010 C00M 108.57(11) . . ?
H01b C010 H01a 107.5 . . ?
C011 C010 C00M 114.79(19) . . ?
C011 C010 H01a 108.57(12) . . ?
C011 C010 H01b 108.57(13) . . ?
O0 C010 C00M 128.3(5) . . ?
O0 C010 H01a 60.2(4) . . ?
O0 C010 H01b 47.9(4) . . ?
O0 C010 C011 116.4(5) . . ?
H01c C011 C010 109.5 . . ?
H01d C011 C010 109.5 . . ?
H01d C011 H01c 109.5 . . ?
H01e C011 C010 109.5 . . ?
H01e C011 H01c 109.5 . . ?
H01e C011 H01d 109.5 . . ?
H01f C012 C00Y 109.5 . . ?
H01g C012 C00Y 109.5 . . ?
H01g C012 H01f 109.5 . . ?
H01h C012 C00Y 109.5 . . ?
H01h C012 H01f 109.5 . . ?
H01h C012 H01g 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co01 O002 C00B C00A 174.78(15) . . . . ?
Co01 O002 C00B C00C -7.07(17) . . . . ?
Co01 O003 C007 C00K 3.98(17) . . . . ?
Co01 O003 C007 C00Q -176.68(16) . . . . ?
Co01 N005 C008 C00D -4.85(13) . . . . ?
Co01 N005 C008 C00H 172.85(13) . . . . ?
Co01 N005 C009 C00C -14.01(18) . . . . ?
Co01 N006 C00D C008 5.46(14) . . . . ?
Co01 N006 C00D C00I -174.90(13) . . . . ?
Co01 N006 C00G C00K -2.85(19) . . . . ?
Co01 C00L C00M O004 94.41(14) . . . . ?
Co01 C00L C00M C010 -85.78(14) . . . . ?
O002 C00B C00A C00E 173.21(18) . . . . ?
O002 C00B C00A C00P -9.3(2) . . . . ?
O002 C00B C00C C009 8.0(2) . . . . ?
O002 C00B C00C C00F -172.46(18) . . . . ?
O003 C007 C00K C00G -0.4(2) . . . . ?
O003 C007 C00K C00T 176.59(19) . . . . ?
O003 C007 C00Q C00V -175.9(2) . . . . ?
O003 C007 C00Q C00Y 1.9(2) . . . . ?
O004 C00M C010 C011 -21.4(2) . . . . ?
O004 C00M C010 O0 166.5(5) . . . . ?
N005 C008 C00D N006 -0.38(18) . . . . ?
N005 C008 C00D C00I 179.95(16) . . . . ?
N005 C008 C00H C00R 179.4(2) . . . . ?
N005 C009 C00C C00B 3.0(2) . . . . ?
N005 C009 C00C C00F -176.5(2) . . . . ?
N006 C00D C008 C00H -178.24(15) . . . . ?
N006 C00D C00I C00N -179.5(2) . . . . ?
N006 C00G C00K C007 -0.1(2) . . . . ?
N006 C00G C00K C00T -177.2(2) . . . . ?
C007 C00K C00T C00O 0.1(2) . . . . ?
C007 C00Q C00V C00O -1.8(2) . . . . ?
C007 C00Q C00Y C00X 57.9(2) . . . . ?
C007 C00Q C00Y C00Z -64.3(2) . . . . ?
C007 C00Q C00Y C012 177.0(2) . . . . ?
C008 C00D C00I C00N 0.2(2) . . . . ?
C008 C00H C00R C00N 1.8(2) . . . . ?
C009 C00C C00B C00A -173.82(18) . . . . ?
C009 C00C C00F C00J 177.00(17) . . . . ?
C00A C00B C00C C00F 5.7(2) . . . . ?
C00A C00E C00J C00F 1.9(2) . . . . ?
C00B C00C C00F C00J -2.6(2) . . . . ?
C00C C00F C00J C00E -1.3(2) . . . . ?
C00D C00I C00N C00R -1.4(2) . . . . ?
C00G C00K C00T C00O 177.32(19) . . . . ?
C00H C00R C00N C00I 0.4(2) . . . . ?
C00K C00T C00O C00V 1.7(2) . . . . ?
C00L C00M C010 C011 158.79(19) . . . . ?
C00L C00M C010 O0 -13.3(5) . . . . ?
C00O C00V C00Q C00Y -179.5(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.682
